Molecule SMILES: OC1CC11C2NC1C2O
Rotational constants A, B, C (GHz): 2.99495, 1.39234, 1.13599
Dipole moment mu (Debye): 0.822
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1093.7244
Zero-point vibrational energy (Hartree): 0.147541
Internal energy at 0 K (Hartree): -438.974768
Internal energy at 298.15 K (Hartree): -438.966775
Enthalpy at 298.15 K (Hartree): -438.965831
Free energy at 298.15 K (Hartree): -439.007048
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1680.88325794
Atomization energy at 298.15 K (kcal/mol): -1691.865292949
Atomization enthalpy at 298.15 K (kcal/mol): -1701.941204962
Atomization free energy at 298.15 K (kcal/mol): -1558.005700578