Molecule SMILES: CC1C(CC1(C)O)C#N
Rotational constants A, B, C (GHz): 2.6732, 1.12296, 0.97883
Dipole moment mu (Debye): 5.1194
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1290.7786
Zero-point vibrational energy (Hartree): 0.169258
Internal energy at 0 K (Hartree): -403.165677
Internal energy at 298.15 K (Hartree): -403.155984
Enthalpy at 298.15 K (Hartree): -403.15504
Free energy at 298.15 K (Hartree): -403.199771
Heat capacity at 298.15 K (cal/mol K): 36.508
Atomization energy at 0 K (kcal/mol): -1937.0136064701
Atomization energy at 298.15 K (kcal/mol): -1948.7066091761
Atomization enthalpy at 298.15 K (kcal/mol): -1959.968513199
Atomization free energy at 298.15 K (kcal/mol): -1802.1594123341