Molecule SMILES: CN1CC(O)C(C=O)=C1
Rotational constants A, B, C (GHz): 3.30065, 1.16348, 0.90353
Dipole moment mu (Debye): 5.7241
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 1276.8956
Zero-point vibrational energy (Hartree): 0.147626
Internal energy at 0 K (Hartree): -439.108378
Internal energy at 298.15 K (Hartree): -439.099352
Enthalpy at 298.15 K (Hartree): -439.098408
Free energy at 298.15 K (Hartree): -439.142678
Heat capacity at 298.15 K (cal/mol K): 32.299
Atomization energy at 0 K (kcal/mol): -1764.7247354301
Atomization energy at 298.15 K (kcal/mol): -1775.058553642
Atomization enthalpy at 298.15 K (kcal/mol): -1785.134465655
Atomization free energy at 298.15 K (kcal/mol): -1643.114746248