Molecule SMILES: CC12CN1C1CC21O
Rotational constants A, B, C (GHz): 3.03361, 2.48648, 1.67385
Dipole moment mu (Debye): 2.5652
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 812.279
Zero-point vibrational energy (Hartree): 0.140947
Internal energy at 0 K (Hartree): -363.771616
Internal energy at 298.15 K (Hartree): -363.764156
Enthalpy at 298.15 K (Hartree): -363.763212
Free energy at 298.15 K (Hartree): -363.802658
Heat capacity at 298.15 K (cal/mol K): 29.581
Atomization energy at 0 K (kcal/mol): -1593.927453283
Atomization energy at 298.15 K (kcal/mol): -1604.3553978451
Atomization enthalpy at 298.15 K (kcal/mol): -1613.838941362
Atomization free energy at 298.15 K (kcal/mol): -1479.656181856