Molecule SMILES: O=CNC1CC2COC12
Rotational constants A, B, C (GHz): 4.19684, 1.02714, 0.9294
Dipole moment mu (Debye): 3.6726
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1265.6851
Zero-point vibrational energy (Hartree): 0.148914
Internal energy at 0 K (Hartree): -439.073828
Internal energy at 298.15 K (Hartree): -439.065853
Enthalpy at 298.15 K (Hartree): -439.064909
Free energy at 298.15 K (Hartree): -439.107403
Heat capacity at 298.15 K (cal/mol K): 29.605
Atomization energy at 0 K (kcal/mol): -1743.04429948
Atomization energy at 298.15 K (kcal/mol): -1754.0376296511
Atomization enthalpy at 298.15 K (kcal/mol): -1764.113541664
Atomization free energy at 298.15 K (kcal/mol): -1620.979366273