Molecule SMILES: CC1C2C3C1C(=O)N23
Rotational constants A, B, C (GHz): 4.69042, 1.87137, 1.61037
Dipole moment mu (Debye): 4.375
Isotropic polarizability alpha (Bohr^3): 64.2
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 809.6109
Zero-point vibrational energy (Hartree): 0.119207
Internal energy at 0 K (Hartree): -362.621432
Internal energy at 298.15 K (Hartree): -362.614945
Enthalpy at 298.15 K (Hartree): -362.614
Free energy at 298.15 K (Hartree): -362.651882
Heat capacity at 298.15 K (cal/mol K): 25.153
Atomization energy at 0 K (kcal/mol): -1500.0282615411
Atomization energy at 298.15 K (kcal/mol): -1509.2896668721
Atomization enthalpy at 298.15 K (kcal/mol): -1517.58659087
Atomization free energy at 298.15 K (kcal/mol): -1398.7564665581