Molecule SMILES: CC1OC1C#C
Rotational constants A, B, C (GHz): 6.69318, 2.83589, 2.25456
Dipole moment mu (Debye): 1.7653
Isotropic polarizability alpha (Bohr^3): 52.44
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 570.9634
Zero-point vibrational energy (Hartree): 0.094333
Internal energy at 0 K (Hartree): -269.176979
Internal energy at 298.15 K (Hartree): -269.170664
Enthalpy at 298.15 K (Hartree): -269.16972
Free energy at 298.15 K (Hartree): -269.206571
Heat capacity at 298.15 K (cal/mol K): 22.566
Atomization energy at 0 K (kcal/mol): -1177.772897118
Atomization energy at 298.15 K (kcal/mol): -1184.475948256
Atomization enthalpy at 298.15 K (kcal/mol): -1190.995766766
Atomization free energy at 298.15 K (kcal/mol): -1101.210524028