Molecule SMILES: CC1C2CC(OC12)C#N
Rotational constants A, B, C (GHz): 4.14854, 1.11098, 1.08934
Dipole moment mu (Debye): 4.1495
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1167.1647
Zero-point vibrational energy (Hartree): 0.14844
Internal energy at 0 K (Hartree): -401.948373
Internal energy at 298.15 K (Hartree): -401.940157
Enthalpy at 298.15 K (Hartree): -401.939212
Free energy at 298.15 K (Hartree): -401.981522
Heat capacity at 298.15 K (cal/mol K): 30.742
Atomization energy at 0 K (kcal/mol): -1800.9960106481
Atomization energy at 298.15 K (kcal/mol): -1811.8387386591
Atomization enthalpy at 298.15 K (kcal/mol): -1821.914023163
Atomization free energy at 298.15 K (kcal/mol): -1678.919782279