Molecule SMILES: CC12CC(O1)C1(CN1)C2
Rotational constants A, B, C (GHz): 3.68846, 1.31039, 1.24068
Dipole moment mu (Debye): 2.2806
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1101.0262
Zero-point vibrational energy (Hartree): 0.171824
Internal energy at 0 K (Hartree): -403.106832
Internal energy at 298.15 K (Hartree): -403.099028
Enthalpy at 298.15 K (Hartree): -403.098084
Free energy at 298.15 K (Hartree): -403.138681
Heat capacity at 298.15 K (cal/mol K): 31.751
Atomization energy at 0 K (kcal/mol): -1900.0878393651
Atomization energy at 298.15 K (kcal/mol): -1912.966206572
Atomization enthalpy at 298.15 K (kcal/mol): -1924.228110595
Atomization free energy at 298.15 K (kcal/mol): -1763.824887524