Molecule SMILES: CCC12CC(O1)C21CN1
Rotational constants A, B, C (GHz): 2.88624, 1.33729, 1.15989
Dipole moment mu (Debye): 1.8023
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1162.3136
Zero-point vibrational energy (Hartree): 0.170151
Internal energy at 0 K (Hartree): -403.051018
Internal energy at 298.15 K (Hartree): -403.042469
Enthalpy at 298.15 K (Hartree): -403.041525
Free energy at 298.15 K (Hartree): -403.084189
Heat capacity at 298.15 K (cal/mol K): 33.051
Atomization energy at 0 K (kcal/mol): -1865.0640520391
Atomization energy at 298.15 K (kcal/mol): -1877.474925041
Atomization enthalpy at 298.15 K (kcal/mol): -1888.736829064
Atomization free energy at 298.15 K (kcal/mol): -1729.630667096