Molecule SMILES: CN1CC11COC1=O
Rotational constants A, B, C (GHz): 3.81018, 1.68226, 1.41954
Dipole moment mu (Debye): 4.9153
Isotropic polarizability alpha (Bohr^3): 62.51
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 898.7029
Zero-point vibrational energy (Hartree): 0.118414
Internal energy at 0 K (Hartree): -399.783864
Internal energy at 298.15 K (Hartree): -399.776532
Enthalpy at 298.15 K (Hartree): -399.775587
Free energy at 298.15 K (Hartree): -399.81549
Heat capacity at 298.15 K (cal/mol K): 26.741
Atomization energy at 0 K (kcal/mol): -1465.279950666
Atomization energy at 298.15 K (kcal/mol): -1474.010483383
Atomization enthalpy at 298.15 K (kcal/mol): -1482.307407381
Atomization free energy at 298.15 K (kcal/mol): -1364.490082595