Molecule SMILES: CC1(CNC1=O)C1CO1
Rotational constants A, B, C (GHz): 2.74401, 1.28804, 1.16366
Dipole moment mu (Debye): 2.2425
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1129.0504
Zero-point vibrational energy (Hartree): 0.146991
Internal energy at 0 K (Hartree): -439.082553
Internal energy at 298.15 K (Hartree): -439.073712
Enthalpy at 298.15 K (Hartree): -439.072768
Free energy at 298.15 K (Hartree): -439.116492
Heat capacity at 298.15 K (cal/mol K): 32.304
Atomization energy at 0 K (kcal/mol): -1748.5193155051
Atomization energy at 298.15 K (kcal/mol): -1758.969222882
Atomization enthalpy at 298.15 K (kcal/mol): -1769.045134895
Atomization free energy at 298.15 K (kcal/mol): -1626.682795574