Molecule SMILES: CC12CC1(OC2)C#N
Rotational constants A, B, C (GHz): 3.19855, 1.89291, 1.53241
Dipole moment mu (Debye): 4.8195
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 865.7429
Zero-point vibrational energy (Hartree): 0.11823
Internal energy at 0 K (Hartree): -362.634806
Internal energy at 298.15 K (Hartree): -362.627388
Enthalpy at 298.15 K (Hartree): -362.626444
Free energy at 298.15 K (Hartree): -362.666375
Heat capacity at 298.15 K (cal/mol K): 27.493
Atomization energy at 0 K (kcal/mol): -1508.4205669071
Atomization energy at 298.15 K (kcal/mol): -1517.097761359
Atomization enthalpy at 298.15 K (kcal/mol): -1525.395312866
Atomization free energy at 298.15 K (kcal/mol): -1407.8509544951