Molecule SMILES: CC1(O)CC2NC12
Rotational constants A, B, C (GHz): 4.43951, 2.51745, 2.2454
Dipole moment mu (Debye): 0.6162
Isotropic polarizability alpha (Bohr^3): 60.27
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 665.9303
Zero-point vibrational energy (Hartree): 0.13635
Internal energy at 0 K (Hartree): -325.728744
Internal energy at 298.15 K (Hartree): -325.72194
Enthalpy at 298.15 K (Hartree): -325.720996
Free energy at 298.15 K (Hartree): -325.758796
Heat capacity at 298.15 K (cal/mol K): 26.681
Atomization energy at 0 K (kcal/mol): -1470.872938383
Atomization energy at 298.15 K (kcal/mol): -1480.823348596
Atomization enthalpy at 298.15 K (kcal/mol): -1489.714523617
Atomization free energy at 298.15 K (kcal/mol): -1365.107551451