Molecule SMILES: CC1(C)N=COCC1O
Rotational constants A, B, C (GHz): 2.25852, 1.64999, 1.39647
Dipole moment mu (Debye): 1.4299
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1050.6536
Zero-point vibrational energy (Hartree): 0.170533
Internal energy at 0 K (Hartree): -440.301459
Internal energy at 298.15 K (Hartree): -440.292278
Enthalpy at 298.15 K (Hartree): -440.291334
Free energy at 298.15 K (Hartree): -440.334997
Heat capacity at 298.15 K (cal/mol K): 34.947
Atomization energy at 0 K (kcal/mol): -1885.5421807451
Atomization energy at 298.15 K (kcal/mol): -1897.5558405501
Atomization enthalpy at 298.15 K (kcal/mol): -1908.817744573
Atomization free energy at 298.15 K (kcal/mol): -1750.083067933