Molecule SMILES: NC1C(OC1=O)C1CC1
Rotational constants A, B, C (GHz): 3.23852, 1.06671, 0.85998
Dipole moment mu (Debye): 3.2853
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1338.114
Zero-point vibrational energy (Hartree): 0.148057
Internal energy at 0 K (Hartree): -439.089747
Internal energy at 298.15 K (Hartree): -439.081031
Enthalpy at 298.15 K (Hartree): -439.080087
Free energy at 298.15 K (Hartree): -439.123779
Heat capacity at 298.15 K (cal/mol K): 32.009
Atomization energy at 0 K (kcal/mol): -1753.033615251
Atomization energy at 298.15 K (kcal/mol): -1763.561961253
Atomization enthalpy at 298.15 K (kcal/mol): -1773.637873266
Atomization free energy at 298.15 K (kcal/mol): -1631.255453657