Molecule SMILES: CC1C2C(CC1=O)N2C
Rotational constants A, B, C (GHz): 2.39213, 1.53093, 1.27903
Dipole moment mu (Debye): 1.4812
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1099.0346
Zero-point vibrational energy (Hartree): 0.170518
Internal energy at 0 K (Hartree): -403.151944
Internal energy at 298.15 K (Hartree): -403.143133
Enthalpy at 298.15 K (Hartree): -403.142189
Free energy at 298.15 K (Hartree): -403.185476
Heat capacity at 298.15 K (cal/mol K): 33.291
Atomization energy at 0 K (kcal/mol): -1928.3960253731
Atomization energy at 298.15 K (kcal/mol): -1940.6424910171
Atomization enthalpy at 298.15 K (kcal/mol): -1951.90439504
Atomization free energy at 298.15 K (kcal/mol): -1793.1891711791