Molecule SMILES: O=C(C#C)C1CC2CC12
Rotational constants A, B, C (GHz): 3.34068, 1.18108, 1.07014
Dipole moment mu (Debye): 2.9199
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1168.1689
Zero-point vibrational energy (Hartree): 0.134728
Internal energy at 0 K (Hartree): -384.635479
Internal energy at 298.15 K (Hartree): -384.627127
Enthalpy at 298.15 K (Hartree): -384.626183
Free energy at 298.15 K (Hartree): -384.669338
Heat capacity at 298.15 K (cal/mol K): 31.204
Atomization energy at 0 K (kcal/mol): -1753.59900086
Atomization energy at 298.15 K (kcal/mol): -1763.468462412
Atomization enthalpy at 298.15 K (kcal/mol): -1772.95137842
Atomization free energy at 298.15 K (kcal/mol): -1638.961891686