Molecule SMILES: CC12CC(C1)(C2)C#N
Rotational constants A, B, C (GHz): 5.97571, 1.30046, 1.30038
Dipole moment mu (Debye): 4.571
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.3058
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 990.2457
Zero-point vibrational energy (Hartree): 0.143055
Internal energy at 0 K (Hartree): -326.704911
Internal energy at 298.15 K (Hartree): -326.697639
Enthalpy at 298.15 K (Hartree): -326.696695
Free energy at 298.15 K (Hartree): -326.736109
Heat capacity at 298.15 K (cal/mol K): 28.183
Atomization energy at 0 K (kcal/mol): -1688.745318201
Atomization energy at 298.15 K (kcal/mol): -1699.2918619641
Atomization enthalpy at 298.15 K (kcal/mol): -1708.775405481
Atomization free energy at 298.15 K (kcal/mol): -1574.8279618501