Molecule SMILES: CCC1C2CN2C1=O
Rotational constants A, B, C (GHz): 3.43547, 1.77914, 1.3457
Dipole moment mu (Debye): 3.7753
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 945.7127
Zero-point vibrational energy (Hartree): 0.142161
Internal energy at 0 K (Hartree): -363.846682
Internal energy at 298.15 K (Hartree): -363.839032
Enthalpy at 298.15 K (Hartree): -363.838088
Free energy at 298.15 K (Hartree): -363.87879
Heat capacity at 298.15 K (cal/mol K): 28.337
Atomization energy at 0 K (kcal/mol): -1641.032043877
Atomization energy at 298.15 K (kcal/mol): -1651.340761729
Atomization enthalpy at 298.15 K (kcal/mol): -1660.824305246
Atomization free energy at 298.15 K (kcal/mol): -1527.429697044