Molecule SMILES: CNC(=O)C1(C)OC1C
Rotational constants A, B, C (GHz): 2.19169, 1.3359, 1.06971
Dipole moment mu (Debye): 2.1526
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1256.0033
Zero-point vibrational energy (Hartree): 0.168435
Internal energy at 0 K (Hartree): -440.31338
Internal energy at 298.15 K (Hartree): -440.302964
Enthalpy at 298.15 K (Hartree): -440.30202
Free energy at 298.15 K (Hartree): -440.348854
Heat capacity at 298.15 K (cal/mol K): 37.045
Atomization energy at 0 K (kcal/mol): -1893.022715534
Atomization energy at 298.15 K (kcal/mol): -1904.261401724
Atomization enthalpy at 298.15 K (kcal/mol): -1915.523305747
Atomization free energy at 298.15 K (kcal/mol): -1758.778460146