Molecule SMILES: CC12CC(C1O)C2C#N
Rotational constants A, B, C (GHz): 2.47592, 1.35452, 1.25253
Dipole moment mu (Debye): 3.306
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1102.7566
Zero-point vibrational energy (Hartree): 0.147432
Internal energy at 0 K (Hartree): -401.918873
Internal energy at 298.15 K (Hartree): -401.91036
Enthalpy at 298.15 K (Hartree): -401.909416
Free energy at 298.15 K (Hartree): -401.951665
Heat capacity at 298.15 K (cal/mol K): 32.527
Atomization energy at 0 K (kcal/mol): -1782.4844951481
Atomization energy at 298.15 K (kcal/mol): -1793.1408529861
Atomization enthalpy at 298.15 K (kcal/mol): -1803.216764999
Atomization free energy at 298.15 K (kcal/mol): -1660.184246066