Molecule SMILES: CC(O)CC1CC2NC12
Rotational constants A, B, C (GHz): 3.7466, 0.9074, 0.82065
Dipole moment mu (Debye): 1.6507
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1480.9847
Zero-point vibrational energy (Hartree): 0.193835
Internal energy at 0 K (Hartree): -404.3019
Internal energy at 298.15 K (Hartree): -404.292503
Enthalpy at 298.15 K (Hartree): -404.291559
Free energy at 298.15 K (Hartree): -404.336544
Heat capacity at 298.15 K (cal/mol K): 35.793
Atomization energy at 0 K (kcal/mol): -2022.1521450631
Atomization energy at 298.15 K (kcal/mol): -2035.8079959211
Atomization enthalpy at 298.15 K (kcal/mol): -2048.255891954
Atomization free energy at 298.15 K (kcal/mol): -1874.272119105