Molecule SMILES: CC1C2C3C2C(=O)N13
Rotational constants A, B, C (GHz): 3.15359, 2.66375, 1.87931
Dipole moment mu (Debye): 4.1415
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 738.3743
Zero-point vibrational energy (Hartree): 0.11917
Internal energy at 0 K (Hartree): -362.6151
Internal energy at 298.15 K (Hartree): -362.608624
Enthalpy at 298.15 K (Hartree): -362.60768
Free energy at 298.15 K (Hartree): -362.645523
Heat capacity at 298.15 K (cal/mol K): 25.2
Atomization energy at 0 K (kcal/mol): -1496.0548745531
Atomization energy at 298.15 K (kcal/mol): -1505.3231824831
Atomization enthalpy at 298.15 K (kcal/mol): -1513.62073399
Atomization free energy at 298.15 K (kcal/mol): -1394.7661368271