Molecule SMILES: CCC12CC1C(C2)C#N
Rotational constants A, B, C (GHz): 3.4324, 0.98891, 0.8932
Dipole moment mu (Debye): 4.2332
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1374.6036
Zero-point vibrational energy (Hartree): 0.171089
Internal energy at 0 K (Hartree): -366.008667
Internal energy at 298.15 K (Hartree): -365.999764
Enthalpy at 298.15 K (Hartree): -365.99882
Free energy at 298.15 K (Hartree): -366.042595
Heat capacity at 298.15 K (cal/mol K): 33.494
Atomization energy at 0 K (kcal/mol): -1975.1642711431
Atomization energy at 298.15 K (kcal/mol): -1987.3536334681
Atomization enthalpy at 298.15 K (kcal/mol): -1998.615537491
Atomization free energy at 298.15 K (kcal/mol): -1840.4619341851