Molecule SMILES: OC12CC1(O)C1NC21
Rotational constants A, B, C (GHz): 2.75429, 2.52864, 1.86708
Dipole moment mu (Debye): 2.5213
Isotropic polarizability alpha (Bohr^3): 60.61
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 759.3456
Zero-point vibrational energy (Hartree): 0.118879
Internal energy at 0 K (Hartree): -399.719744
Internal energy at 298.15 K (Hartree): -399.712839
Enthalpy at 298.15 K (Hartree): -399.711894
Free energy at 298.15 K (Hartree): -399.750348
Heat capacity at 298.15 K (cal/mol K): 27.467
Atomization energy at 0 K (kcal/mol): -1425.0440735861
Atomization energy at 298.15 K (kcal/mol): -1434.042552646
Atomization enthalpy at 298.15 K (kcal/mol): -1442.339476644
Atomization free energy at 298.15 K (kcal/mol): -1323.612891317