Molecule SMILES: COC(C)C1CC(=N)O1
Rotational constants A, B, C (GHz): 3.64941, 0.91828, 0.7976
Dipole moment mu (Debye): 2.9068
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1473.4542
Zero-point vibrational energy (Hartree): 0.169077
Internal energy at 0 K (Hartree): -440.279124
Internal energy at 298.15 K (Hartree): -440.269371
Enthalpy at 298.15 K (Hartree): -440.268427
Free energy at 298.15 K (Hartree): -440.314489
Heat capacity at 298.15 K (cal/mol K): 34.993
Atomization energy at 0 K (kcal/mol): -1871.5267672301
Atomization energy at 298.15 K (kcal/mol): -1883.1814918871
Atomization enthalpy at 298.15 K (kcal/mol): -1894.44339591
Atomization free energy at 298.15 K (kcal/mol): -1737.2141133611