Molecule SMILES: CC1OC1C1NC1CO
Rotational constants A, B, C (GHz): 3.00162, 0.97612, 0.89059
Dipole moment mu (Debye): 3.5862
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1393.4598
Zero-point vibrational energy (Hartree): 0.169853
Internal energy at 0 K (Hartree): -440.229116
Internal energy at 298.15 K (Hartree): -440.219499
Enthalpy at 298.15 K (Hartree): -440.218555
Free energy at 298.15 K (Hartree): -440.265212
Heat capacity at 298.15 K (cal/mol K): 34.864
Atomization energy at 0 K (kcal/mol): -1840.146297158
Atomization energy at 298.15 K (kcal/mol): -1851.8863630391
Atomization enthalpy at 298.15 K (kcal/mol): -1863.148267062
Atomization free energy at 298.15 K (kcal/mol): -1706.2923523681