Molecule SMILES: CC12CN1C1CC1C2O
Rotational constants A, B, C (GHz): 2.45714, 1.80987, 1.39268
Dipole moment mu (Debye): 2.0081
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1015.3047
Zero-point vibrational energy (Hartree): 0.171465
Internal energy at 0 K (Hartree): -403.106332
Internal energy at 298.15 K (Hartree): -403.098189
Enthalpy at 298.15 K (Hartree): -403.097245
Free energy at 298.15 K (Hartree): -403.138397
Heat capacity at 298.15 K (cal/mol K): 32.861
Atomization energy at 0 K (kcal/mol): -1899.774084865
Atomization energy at 298.15 K (kcal/mol): -1912.4397265211
Atomization enthalpy at 298.15 K (kcal/mol): -1923.701630544
Atomization free energy at 298.15 K (kcal/mol): -1763.646674968