Molecule SMILES: OC1CCCC1NC=O
Rotational constants A, B, C (GHz): 2.84738, 1.12208, 0.90029
Dipole moment mu (Debye): 3.6041
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1320.4225
Zero-point vibrational energy (Hartree): 0.172146
Internal energy at 0 K (Hartree): -440.326068
Internal energy at 298.15 K (Hartree): -440.316935
Enthalpy at 298.15 K (Hartree): -440.315991
Free energy at 298.15 K (Hartree): -440.361308
Heat capacity at 298.15 K (cal/mol K): 33.527
Atomization energy at 0 K (kcal/mol): -1900.9845497261
Atomization energy at 298.15 K (kcal/mol): -1913.0283299631
Atomization enthalpy at 298.15 K (kcal/mol): -1924.290233986
Atomization free energy at 298.15 K (kcal/mol): -1766.5934572321