Molecule SMILES: CC12CC(CC#N)C1O2
Rotational constants A, B, C (GHz): 4.69777, 0.90536, 0.83318
Dipole moment mu (Debye): 4.2701
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1382.8009
Zero-point vibrational energy (Hartree): 0.146613
Internal energy at 0 K (Hartree): -401.936391
Internal energy at 298.15 K (Hartree): -401.9277
Enthalpy at 298.15 K (Hartree): -401.926755
Free energy at 298.15 K (Hartree): -401.970126
Heat capacity at 298.15 K (cal/mol K): 32.162
Atomization energy at 0 K (kcal/mol): -1793.4771978101
Atomization energy at 298.15 K (kcal/mol): -1804.0218590461
Atomization enthalpy at 298.15 K (kcal/mol): -1814.09714355
Atomization free energy at 298.15 K (kcal/mol): -1671.7686897151