Molecule SMILES: CC1CC2C3C2C(=O)N13
Rotational constants A, B, C (GHz): 2.45303, 2.094, 1.45271
Dipole moment mu (Debye): 3.8637
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 941.9897
Zero-point vibrational energy (Hartree): 0.149461
Internal energy at 0 K (Hartree): -401.947143
Internal energy at 298.15 K (Hartree): -401.93994
Enthalpy at 298.15 K (Hartree): -401.938996
Free energy at 298.15 K (Hartree): -401.978568
Heat capacity at 298.15 K (cal/mol K): 28.877
Atomization energy at 0 K (kcal/mol): -1800.2241745781
Atomization energy at 298.15 K (kcal/mol): -1811.7025692061
Atomization enthalpy at 298.15 K (kcal/mol): -1821.778481219
Atomization free energy at 298.15 K (kcal/mol): -1677.0661206931