Molecule SMILES: CCC12CC(C1)(C2)C#N
Rotational constants A, B, C (GHz): 4.80321, 0.91465, 0.88664
Dipole moment mu (Debye): 4.654
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.3051
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1377.0096
Zero-point vibrational energy (Hartree): 0.171618
Internal energy at 0 K (Hartree): -365.992749
Internal energy at 298.15 K (Hartree): -365.984123
Enthalpy at 298.15 K (Hartree): -365.983178
Free energy at 298.15 K (Hartree): -366.026109
Heat capacity at 298.15 K (cal/mol K): 33.011
Atomization energy at 0 K (kcal/mol): -1965.1755828811
Atomization energy at 298.15 K (kcal/mol): -1977.5387651991
Atomization enthalpy at 298.15 K (kcal/mol): -1988.800041713
Atomization free energy at 298.15 K (kcal/mol): -1830.1168208111