Molecule SMILES: OC1COC11CC2NC12
Rotational constants A, B, C (GHz): 2.91787, 1.50781, 1.26991
Dipole moment mu (Debye): 2.247
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1035.0094
Zero-point vibrational energy (Hartree): 0.147962
Internal energy at 0 K (Hartree): -439.009563
Internal energy at 298.15 K (Hartree): -439.001748
Enthalpy at 298.15 K (Hartree): -439.000803
Free energy at 298.15 K (Hartree): -439.042031
Heat capacity at 298.15 K (cal/mol K): 30.466
Atomization energy at 0 K (kcal/mol): -1702.7174335951
Atomization energy at 298.15 K (kcal/mol): -1713.811165206
Atomization enthalpy at 298.15 K (kcal/mol): -1723.88644971
Atomization free energy at 298.15 K (kcal/mol): -1579.957847925