Molecule SMILES: OCC1C2NC1C21CO1
Rotational constants A, B, C (GHz): 4.21296, 1.02189, 0.95156
Dipole moment mu (Debye): 1.3059
Isotropic polarizability alpha (Bohr^3): 72.79
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1256.9462
Zero-point vibrational energy (Hartree): 0.147797
Internal energy at 0 K (Hartree): -438.969652
Internal energy at 298.15 K (Hartree): -438.961583
Enthalpy at 298.15 K (Hartree): -438.960639
Free energy at 298.15 K (Hartree): -439.002494
Heat capacity at 298.15 K (cal/mol K): 30.894
Atomization energy at 0 K (kcal/mol): -1677.672921896
Atomization energy at 298.15 K (kcal/mol): -1688.607266221
Atomization enthalpy at 298.15 K (kcal/mol): -1698.683178234
Atomization free energy at 298.15 K (kcal/mol): -1555.148024592