Molecule SMILES: O=C1CC2CC2NC1=O
Rotational constants A, B, C (GHz): 2.66453, 1.6849, 1.1822
Dipole moment mu (Debye): 5.8317
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1022.7645
Zero-point vibrational energy (Hartree): 0.125735
Internal energy at 0 K (Hartree): -437.920248
Internal energy at 298.15 K (Hartree): -437.912742
Enthalpy at 298.15 K (Hartree): -437.911797
Free energy at 298.15 K (Hartree): -437.952599
Heat capacity at 298.15 K (cal/mol K): 28.825
Atomization energy at 0 K (kcal/mol): -1647.0140871741
Atomization energy at 298.15 K (kcal/mol): -1656.524613578
Atomization enthalpy at 298.15 K (kcal/mol): -1665.413906072
Atomization free energy at 298.15 K (kcal/mol): -1537.5520447231