Molecule SMILES: CC1C2NC2C2CC12O
Rotational constants A, B, C (GHz): 2.38295, 1.83039, 1.33637
Dipole moment mu (Debye): 0.9342
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1025.709
Zero-point vibrational energy (Hartree): 0.171831
Internal energy at 0 K (Hartree): -403.114956
Internal energy at 298.15 K (Hartree): -403.106836
Enthalpy at 298.15 K (Hartree): -403.105892
Free energy at 298.15 K (Hartree): -403.14698
Heat capacity at 298.15 K (cal/mol K): 32.966
Atomization energy at 0 K (kcal/mol): -1905.185722481
Atomization energy at 298.15 K (kcal/mol): -1917.865796844
Atomization enthalpy at 298.15 K (kcal/mol): -1929.127700867
Atomization free energy at 298.15 K (kcal/mol): -1769.032584715