Molecule SMILES: O=C(C#C)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.05369, 1.32069, 1.08211
Dipole moment mu (Debye): 2.9927
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0601
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1134.3079
Zero-point vibrational energy (Hartree): 0.135321
Internal energy at 0 K (Hartree): -384.615802
Internal energy at 298.15 K (Hartree): -384.60774
Enthalpy at 298.15 K (Hartree): -384.606796
Free energy at 298.15 K (Hartree): -384.649079
Heat capacity at 298.15 K (cal/mol K): 30.511
Atomization energy at 0 K (kcal/mol): -1741.251506267
Atomization energy at 298.15 K (kcal/mol): -1751.3029454291
Atomization enthalpy at 298.15 K (kcal/mol): -1760.785861437
Atomization free energy at 298.15 K (kcal/mol): -1626.249186855