Molecule SMILES: C1CN(CCC1=O)C=O
Rotational constants A, B, C (GHz): 3.77307, 1.07835, 0.90816
Dipole moment mu (Debye): 2.0103
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1254.1064
Zero-point vibrational energy (Hartree): 0.149173
Internal energy at 0 K (Hartree): -439.144821
Internal energy at 298.15 K (Hartree): -439.136648
Enthalpy at 298.15 K (Hartree): -439.135704
Free energy at 298.15 K (Hartree): -439.178253
Heat capacity at 298.15 K (cal/mol K): 30.346
Atomization energy at 0 K (kcal/mol): -1787.593045917
Atomization energy at 298.15 K (kcal/mol): -1798.462129306
Atomization enthalpy at 298.15 K (kcal/mol): -1808.538041319
Atomization free energy at 298.15 K (kcal/mol): -1665.438378923