Molecule SMILES: CCC1CC2NC2C1=O
Rotational constants A, B, C (GHz): 2.55114, 1.42964, 1.16063
Dipole moment mu (Debye): 3.2993
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1153.208
Zero-point vibrational energy (Hartree): 0.171994
Internal energy at 0 K (Hartree): -403.157775
Internal energy at 298.15 K (Hartree): -403.149221
Enthalpy at 298.15 K (Hartree): -403.148277
Free energy at 298.15 K (Hartree): -403.191211
Heat capacity at 298.15 K (cal/mol K): 32.537
Atomization energy at 0 K (kcal/mol): -1932.0550303521
Atomization energy at 298.15 K (kcal/mol): -1944.4627658091
Atomization enthalpy at 298.15 K (kcal/mol): -1955.724669832
Atomization free energy at 298.15 K (kcal/mol): -1796.7879352941