Molecule SMILES: O=CC1C2OC1C2C#C
Rotational constants A, B, C (GHz): 2.94651, 1.20723, 0.94244
Dipole moment mu (Debye): 2.603
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1198.3237
Zero-point vibrational energy (Hartree): 0.110187
Internal energy at 0 K (Hartree): -420.519257
Internal energy at 298.15 K (Hartree): -420.511351
Enthalpy at 298.15 K (Hartree): -420.510406
Free energy at 298.15 K (Hartree): -420.552088
Heat capacity at 298.15 K (cal/mol K): 29.576
Atomization energy at 0 K (kcal/mol): -1544.335417013
Atomization energy at 298.15 K (kcal/mol): -1552.707014582
Atomization enthalpy at 298.15 K (kcal/mol): -1561.003311071
Atomization free energy at 298.15 K (kcal/mol): -1442.1681666871