Molecule SMILES: CCC1CC2N1CC2=O
Rotational constants A, B, C (GHz): 3.28753, 1.14511, 1.00586
Dipole moment mu (Debye): 2.5892
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1252.597
Zero-point vibrational energy (Hartree): 0.170485
Internal energy at 0 K (Hartree): -403.122043
Internal energy at 298.15 K (Hartree): -403.113418
Enthalpy at 298.15 K (Hartree): -403.112473
Free energy at 298.15 K (Hartree): -403.155874
Heat capacity at 298.15 K (cal/mol K): 32.644
Atomization energy at 0 K (kcal/mol): -1909.6328787641
Atomization energy at 298.15 K (kcal/mol): -1921.9960610821
Atomization enthalpy at 298.15 K (kcal/mol): -1933.257337596
Atomization free energy at 298.15 K (kcal/mol): -1774.613649761