Molecule SMILES: CC1C2C(C=O)C1N2C
Rotational constants A, B, C (GHz): 2.56766, 1.39863, 1.05596
Dipole moment mu (Debye): 2.1336
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1198.6944
Zero-point vibrational energy (Hartree): 0.168561
Internal energy at 0 K (Hartree): -403.068828
Internal energy at 298.15 K (Hartree): -403.059685
Enthalpy at 298.15 K (Hartree): -403.058741
Free energy at 298.15 K (Hartree): -403.102794
Heat capacity at 298.15 K (cal/mol K): 33.906
Atomization energy at 0 K (kcal/mol): -1876.2399873291
Atomization energy at 298.15 K (kcal/mol): -1888.2781199851
Atomization enthalpy at 298.15 K (kcal/mol): -1899.540024008
Atomization free energy at 298.15 K (kcal/mol): -1741.3054720411