Molecule SMILES: CC1(CO)CCNC1=O
Rotational constants A, B, C (GHz): 2.49259, 1.48237, 1.19579
Dipole moment mu (Debye): 4.8467
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1115.7764
Zero-point vibrational energy (Hartree): 0.172295
Internal energy at 0 K (Hartree): -440.339588
Internal energy at 298.15 K (Hartree): -440.330651
Enthalpy at 298.15 K (Hartree): -440.329707
Free energy at 298.15 K (Hartree): -440.372869
Heat capacity at 298.15 K (cal/mol K): 34.053
Atomization energy at 0 K (kcal/mol): -1909.4684714061
Atomization energy at 298.15 K (kcal/mol): -1921.635243407
Atomization enthalpy at 298.15 K (kcal/mol): -1932.89714743
Atomization free energy at 298.15 K (kcal/mol): -1773.848088781