Molecule SMILES: C1NC1C1(CN1)C1CO1
Rotational constants A, B, C (GHz): 2.91198, 1.28755, 1.03595
Dipole moment mu (Debye): 1.9665
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1193.1156
Zero-point vibrational energy (Hartree): 0.159975
Internal energy at 0 K (Hartree): -419.118334
Internal energy at 298.15 K (Hartree): -419.109848
Enthalpy at 298.15 K (Hartree): -419.108904
Free energy at 298.15 K (Hartree): -419.15229
Heat capacity at 298.15 K (cal/mol K): 31.678
Atomization energy at 0 K (kcal/mol): -1758.701276539
Atomization energy at 298.15 K (kcal/mol): -1770.262502355
Atomization enthalpy at 298.15 K (kcal/mol): -1780.931410373
Atomization free energy at 298.15 K (kcal/mol): -1630.137860128