Molecule SMILES: O=CCCC(=O)C1CN1
Rotational constants A, B, C (GHz): 5.93388, 0.61722, 0.59537
Dipole moment mu (Debye): 1.9517
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1820.0138
Zero-point vibrational energy (Hartree): 0.145561
Internal energy at 0 K (Hartree): -439.08603
Internal energy at 298.15 K (Hartree): -439.076487
Enthalpy at 298.15 K (Hartree): -439.075543
Free energy at 298.15 K (Hartree): -439.122385
Heat capacity at 298.15 K (cal/mol K): 32.684
Atomization energy at 0 K (kcal/mol): -1750.7011642981
Atomization energy at 298.15 K (kcal/mol): -1760.7105603571
Atomization enthalpy at 298.15 K (kcal/mol): -1770.78647237
Atomization free energy at 298.15 K (kcal/mol): -1630.3807061111