Molecule SMILES: CC(O)C1C2NC2C1O
Rotational constants A, B, C (GHz): 2.59153, 1.47766, 1.3102
Dipole moment mu (Debye): 3.8873
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1075.927
Zero-point vibrational energy (Hartree): 0.172019
Internal energy at 0 K (Hartree): -440.240599
Internal energy at 298.15 K (Hartree): -440.232342
Enthalpy at 298.15 K (Hartree): -440.231398
Free energy at 298.15 K (Hartree): -440.272992
Heat capacity at 298.15 K (cal/mol K): 33.082
Atomization energy at 0 K (kcal/mol): -1847.351983005
Atomization energy at 298.15 K (kcal/mol): -1859.945461126
Atomization enthalpy at 298.15 K (kcal/mol): -1871.207365149
Atomization free energy at 298.15 K (kcal/mol): -1711.174372388