Molecule SMILES: CC1NC(=O)C2CC1O2
Rotational constants A, B, C (GHz): 2.50009, 1.78509, 1.30173
Dipole moment mu (Debye): 4.0263
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1011.9223
Zero-point vibrational energy (Hartree): 0.149759
Internal energy at 0 K (Hartree): -439.108987
Internal energy at 298.15 K (Hartree): -439.101434
Enthalpy at 298.15 K (Hartree): -439.10049
Free energy at 298.15 K (Hartree): -439.140855
Heat capacity at 298.15 K (cal/mol K): 29.837
Atomization energy at 0 K (kcal/mol): -1765.1068884111
Atomization energy at 298.15 K (kcal/mol): -1776.36502738
Atomization enthalpy at 298.15 K (kcal/mol): -1786.440939393
Atomization free energy at 298.15 K (kcal/mol): -1641.970797341