Molecule SMILES: OCC1CC2NC2CO1
Rotational constants A, B, C (GHz): 3.62023, 1.1366, 0.95282
Dipole moment mu (Debye): 3.4642
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1253.9067
Zero-point vibrational energy (Hartree): 0.173238
Internal energy at 0 K (Hartree): -440.25885
Internal energy at 298.15 K (Hartree): -440.250693
Enthalpy at 298.15 K (Hartree): -440.249749
Free energy at 298.15 K (Hartree): -440.291665
Heat capacity at 298.15 K (cal/mol K): 31.846
Atomization energy at 0 K (kcal/mol): -1858.804649764
Atomization energy at 298.15 K (kcal/mol): -1871.4608787851
Atomization enthalpy at 298.15 K (kcal/mol): -1882.722782808
Atomization free energy at 298.15 K (kcal/mol): -1722.891847945