Molecule SMILES: O=CC1CCCNC1=O
Rotational constants A, B, C (GHz): 2.36461, 1.48339, 0.98901
Dipole moment mu (Debye): 4.3137
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1181.4581
Zero-point vibrational energy (Hartree): 0.149078
Internal energy at 0 K (Hartree): -439.145718
Internal energy at 298.15 K (Hartree): -439.137362
Enthalpy at 298.15 K (Hartree): -439.136418
Free energy at 298.15 K (Hartree): -439.179366
Heat capacity at 298.15 K (cal/mol K): 30.852
Atomization energy at 0 K (kcal/mol): -1788.1559214901
Atomization energy at 298.15 K (kcal/mol): -1798.9101707321
Atomization enthalpy at 298.15 K (kcal/mol): -1808.986082745
Atomization free energy at 298.15 K (kcal/mol): -1666.1367964401