Molecule SMILES: OC1CC2NC2CC1O
Rotational constants A, B, C (GHz): 2.57681, 1.56066, 1.29136
Dipole moment mu (Debye): 3.9704
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1053.4076
Zero-point vibrational energy (Hartree): 0.174323
Internal energy at 0 K (Hartree): -440.276734
Internal energy at 298.15 K (Hartree): -440.268991
Enthalpy at 298.15 K (Hartree): -440.268047
Free energy at 298.15 K (Hartree): -440.308637
Heat capacity at 298.15 K (cal/mol K): 31.748
Atomization energy at 0 K (kcal/mol): -1870.02702072
Atomization energy at 298.15 K (kcal/mol): -1882.943038467
Atomization enthalpy at 298.15 K (kcal/mol): -1894.20494249
Atomization free energy at 298.15 K (kcal/mol): -1733.541930693