Molecule SMILES: CCC12NC1CCC2=O
Rotational constants A, B, C (GHz): 2.63437, 1.52274, 1.11425
Dipole moment mu (Debye): 3.0716
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1151.2299
Zero-point vibrational energy (Hartree): 0.171671
Internal energy at 0 K (Hartree): -403.166053
Internal energy at 298.15 K (Hartree): -403.157431
Enthalpy at 298.15 K (Hartree): -403.156487
Free energy at 298.15 K (Hartree): -403.199257
Heat capacity at 298.15 K (cal/mol K): 32.98
Atomization energy at 0 K (kcal/mol): -1937.249549854
Atomization energy at 298.15 K (kcal/mol): -1949.614614699
Atomization enthalpy at 298.15 K (kcal/mol): -1960.876518722
Atomization free energy at 298.15 K (kcal/mol): -1801.836872708