Molecule SMILES: CCC1C(N1C)C(N)=O
Rotational constants A, B, C (GHz): 2.82483, 0.93783, 0.83545
Dipole moment mu (Debye): 3.5769
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1489.7672
Zero-point vibrational energy (Hartree): 0.181435
Internal energy at 0 K (Hartree): -420.420704
Internal energy at 298.15 K (Hartree): -420.410434
Enthalpy at 298.15 K (Hartree): -420.409489
Free energy at 298.15 K (Hartree): -420.456105
Heat capacity at 298.15 K (cal/mol K): 37.486
Atomization energy at 0 K (kcal/mol): -1948.0985529551
Atomization energy at 298.15 K (kcal/mol): -1960.3174082031
Atomization enthalpy at 298.15 K (kcal/mol): -1972.1716807221
Atomization free energy at 298.15 K (kcal/mol): -1807.070925277