Molecule SMILES: ON=C1COC1CC#C
Rotational constants A, B, C (GHz): 4.35646, 0.85012, 0.73851
Dipole moment mu (Debye): 1.6081
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1467.9467
Zero-point vibrational energy (Hartree): 0.121268
Internal energy at 0 K (Hartree): -437.779516
Internal energy at 298.15 K (Hartree): -437.770371
Enthalpy at 298.15 K (Hartree): -437.769427
Free energy at 298.15 K (Hartree): -437.814101
Heat capacity at 298.15 K (cal/mol K): 32.822
Atomization energy at 0 K (kcal/mol): -1558.703490586
Atomization energy at 298.15 K (kcal/mol): -1567.1855297391
Atomization enthalpy at 298.15 K (kcal/mol): -1576.075449742
Atomization free energy at 298.15 K (kcal/mol): -1450.643303241