Molecule SMILES: CC12CN(C1)C21CC1O
Rotational constants A, B, C (GHz): 2.50724, 1.56266, 1.32131
Dipole moment mu (Debye): 1.6943
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1071.2138
Zero-point vibrational energy (Hartree): 0.170105
Internal energy at 0 K (Hartree): -403.046826
Internal energy at 298.15 K (Hartree): -403.038286
Enthalpy at 298.15 K (Hartree): -403.037342
Free energy at 298.15 K (Hartree): -403.079473
Heat capacity at 298.15 K (cal/mol K): 33.663
Atomization energy at 0 K (kcal/mol): -1862.433534311
Atomization energy at 298.15 K (kcal/mol): -1874.8500548941
Atomization enthalpy at 298.15 K (kcal/mol): -1886.111958917
Atomization free energy at 298.15 K (kcal/mol): -1726.671334652