Molecule SMILES: CCC1C(O)CN1C=O
Rotational constants A, B, C (GHz): 1.97255, 1.38003, 0.86972
Dipole moment mu (Debye): 3.9173
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1343.3076
Zero-point vibrational energy (Hartree): 0.169689
Internal energy at 0 K (Hartree): -440.295005
Internal energy at 298.15 K (Hartree): -440.285159
Enthalpy at 298.15 K (Hartree): -440.284215
Free energy at 298.15 K (Hartree): -440.330385
Heat capacity at 298.15 K (cal/mol K): 35.061
Atomization energy at 0 K (kcal/mol): -1881.4922376591
Atomization energy at 298.15 K (kcal/mol): -1893.088603979
Atomization enthalpy at 298.15 K (kcal/mol): -1904.3505080021
Atomization free energy at 298.15 K (kcal/mol): -1747.188996425