Molecule SMILES: O=C1NC2C3CC1C23
Rotational constants A, B, C (GHz): 4.29422, 2.25187, 1.85759
Dipole moment mu (Debye): 3.8513
Isotropic polarizability alpha (Bohr^3): 63.57
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 725.602
Zero-point vibrational energy (Hartree): 0.12196
Internal energy at 0 K (Hartree): -362.66712
Internal energy at 298.15 K (Hartree): -362.661353
Enthalpy at 298.15 K (Hartree): -362.660409
Free energy at 298.15 K (Hartree): -362.696725
Heat capacity at 298.15 K (cal/mol K): 23.68
Atomization energy at 0 K (kcal/mol): -1528.697892733
Atomization energy at 298.15 K (kcal/mol): -1538.4111045441
Atomization enthalpy at 298.15 K (kcal/mol): -1546.708656051
Atomization free energy at 298.15 K (kcal/mol): -1426.895852645