Molecule SMILES: CC1(CC2CC2O1)C#N
Rotational constants A, B, C (GHz): 2.89781, 1.41431, 1.25638
Dipole moment mu (Debye): 3.8563
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1071.1055
Zero-point vibrational energy (Hartree): 0.147661
Internal energy at 0 K (Hartree): -401.953378
Internal energy at 298.15 K (Hartree): -401.94522
Enthalpy at 298.15 K (Hartree): -401.944276
Free energy at 298.15 K (Hartree): -401.986003
Heat capacity at 298.15 K (cal/mol K): 31.479
Atomization energy at 0 K (kcal/mol): -1804.1366931931
Atomization energy at 298.15 K (kcal/mol): -1815.0158167261
Atomization enthalpy at 298.15 K (kcal/mol): -1825.091728739
Atomization free energy at 298.15 K (kcal/mol): -1681.7316501081