Molecule SMILES: O=C(C#C)C1C2CCC12
Rotational constants A, B, C (GHz): 4.10968, 1.09383, 0.99596
Dipole moment mu (Debye): 2.6815
Isotropic polarizability alpha (Bohr^3): 81.76
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0562
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1213.0681
Zero-point vibrational energy (Hartree): 0.135071
Internal energy at 0 K (Hartree): -384.635293
Internal energy at 298.15 K (Hartree): -384.627053
Enthalpy at 298.15 K (Hartree): -384.626108
Free energy at 298.15 K (Hartree): -384.668799
Heat capacity at 298.15 K (cal/mol K): 31.07
Atomization energy at 0 K (kcal/mol): -1753.482284186
Atomization energy at 298.15 K (kcal/mol): -1763.4220267461
Atomization enthalpy at 298.15 K (kcal/mol): -1772.904315245
Atomization free energy at 298.15 K (kcal/mol): -1638.623664335