Molecule SMILES: CC12CN3CC1C3C2O
Rotational constants A, B, C (GHz): 2.46022, 1.87596, 1.46978
Dipole moment mu (Debye): 1.4787
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 982.8176
Zero-point vibrational energy (Hartree): 0.172636
Internal energy at 0 K (Hartree): -403.091414
Internal energy at 298.15 K (Hartree): -403.08374
Enthalpy at 298.15 K (Hartree): -403.082796
Free energy at 298.15 K (Hartree): -403.123022
Heat capacity at 298.15 K (cal/mol K): 31.317
Atomization energy at 0 K (kcal/mol): -1890.412905603
Atomization energy at 298.15 K (kcal/mol): -1903.37284898
Atomization enthalpy at 298.15 K (kcal/mol): -1914.634753003
Atomization free energy at 298.15 K (kcal/mol): -1753.998724093