Molecule SMILES: CC12CC1C(O)C21CN1
Rotational constants A, B, C (GHz): 2.12238, 1.83618, 1.21512
Dipole moment mu (Debye): 3.204
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1090.9423
Zero-point vibrational energy (Hartree): 0.170465
Internal energy at 0 K (Hartree): -403.090719
Internal energy at 298.15 K (Hartree): -403.081916
Enthalpy at 298.15 K (Hartree): -403.080972
Free energy at 298.15 K (Hartree): -403.123648
Heat capacity at 298.15 K (cal/mol K): 34.258
Atomization energy at 0 K (kcal/mol): -1889.976786848
Atomization energy at 298.15 K (kcal/mol): -1902.228272564
Atomization enthalpy at 298.15 K (kcal/mol): -1913.490176587
Atomization free energy at 298.15 K (kcal/mol): -1754.3915447271