Molecule SMILES: CCC1C(O)C1C(N)=O
Rotational constants A, B, C (GHz): 2.61725, 1.11362, 1.03386
Dipole moment mu (Debye): 4.5176
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1291.2633
Zero-point vibrational energy (Hartree): 0.170142
Internal energy at 0 K (Hartree): -440.313905
Internal energy at 298.15 K (Hartree): -440.304027
Enthalpy at 298.15 K (Hartree): -440.303083
Free energy at 298.15 K (Hartree): -440.348874
Heat capacity at 298.15 K (cal/mol K): 36.401
Atomization energy at 0 K (kcal/mol): -1893.3521577591
Atomization energy at 298.15 K (kcal/mol): -1904.9284437911
Atomization enthalpy at 298.15 K (kcal/mol): -1916.1903478141
Atomization free energy at 298.15 K (kcal/mol): -1758.7910103261