Molecule SMILES: CC1C2C3CC(N12)C3=O
Rotational constants A, B, C (GHz): 3.994, 1.36402, 1.29608
Dipole moment mu (Debye): 3.6069
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1025.1792
Zero-point vibrational energy (Hartree): 0.148928
Internal energy at 0 K (Hartree): -401.895149
Internal energy at 298.15 K (Hartree): -401.887813
Enthalpy at 298.15 K (Hartree): -401.886868
Free energy at 298.15 K (Hartree): -401.926796
Heat capacity at 298.15 K (cal/mol K): 29.334
Atomization energy at 0 K (kcal/mol): -1767.5974716321
Atomization energy at 298.15 K (kcal/mol): -1778.9924075631
Atomization enthalpy at 298.15 K (kcal/mol): -1789.067692067
Atomization free energy at 298.15 K (kcal/mol): -1644.5787247451