Molecule SMILES: CC1C2CC(CO)N12
Rotational constants A, B, C (GHz): 3.08984, 1.73674, 1.46203
Dipole moment mu (Debye): 2.683
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 946.8955
Zero-point vibrational energy (Hartree): 0.166014
Internal energy at 0 K (Hartree): -365.005394
Internal energy at 298.15 K (Hartree): -364.997349
Enthalpy at 298.15 K (Hartree): -364.996405
Free energy at 298.15 K (Hartree): -365.037769
Heat capacity at 298.15 K (cal/mol K): 30.596
Atomization energy at 0 K (kcal/mol): -1740.2826323711
Atomization energy at 298.15 K (kcal/mol): -1752.1205896561
Atomization enthalpy at 298.15 K (kcal/mol): -1762.790125183
Atomization free energy at 298.15 K (kcal/mol): -1613.4768686691