Molecule SMILES: OCC1CC2NC2C1O
Rotational constants A, B, C (GHz): 2.28251, 1.4843, 1.12235
Dipole moment mu (Debye): 2.9077
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1147.406
Zero-point vibrational energy (Hartree): 0.17215
Internal energy at 0 K (Hartree): -440.254827
Internal energy at 298.15 K (Hartree): -440.246032
Enthalpy at 298.15 K (Hartree): -440.245088
Free energy at 298.15 K (Hartree): -440.288263
Heat capacity at 298.15 K (cal/mol K): 33.719
Atomization energy at 0 K (kcal/mol): -1856.280181057
Atomization energy at 298.15 K (kcal/mol): -1868.536059336
Atomization enthalpy at 298.15 K (kcal/mol): -1879.797963359
Atomization free energy at 298.15 K (kcal/mol): -1720.757062327