Molecule SMILES: C1CC12CC(C2)(C#N)O
Rotational constants A, B, C (GHz): 2.9514, 1.22959, 1.02434
Dipole moment mu (Debye): 3.2001
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1197.6968
Zero-point vibrational energy (Hartree): 0.146648
Internal energy at 0 K (Hartree): -401.932863
Internal energy at 298.15 K (Hartree): -401.92421
Enthalpy at 298.15 K (Hartree): -401.923265
Free energy at 298.15 K (Hartree): -401.966302
Heat capacity at 298.15 K (cal/mol K): 33.075
Atomization energy at 0 K (kcal/mol): -1791.2633460581
Atomization energy at 298.15 K (kcal/mol): -1801.8318526361
Atomization enthalpy at 298.15 K (kcal/mol): -1811.90713714
Atomization free energy at 298.15 K (kcal/mol): -1669.369095299