Molecule SMILES: O=C(CC#C)C1CO1
Rotational constants A, B, C (GHz): 2.99611, 1.69575, 1.2606
Dipole moment mu (Debye): 2.0788
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 955.5651
Zero-point vibrational energy (Hartree): 0.104165
Internal energy at 0 K (Hartree): -382.489371
Internal energy at 298.15 K (Hartree): -382.48123
Enthalpy at 298.15 K (Hartree): -382.480286
Free energy at 298.15 K (Hartree): -382.522789
Heat capacity at 298.15 K (cal/mol K): 28.53
Atomization energy at 0 K (kcal/mol): -1429.4297339871
Atomization energy at 298.15 K (kcal/mol): -1436.764686688
Atomization enthalpy at 298.15 K (kcal/mol): -1444.46924219
Atomization free energy at 298.15 K (kcal/mol): -1336.7579498491