Molecule SMILES: CC1CC2OC2(C1)C#N
Rotational constants A, B, C (GHz): 3.6347, 1.18443, 1.08912
Dipole moment mu (Debye): 4.3995
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1159.9591
Zero-point vibrational energy (Hartree): 0.14826
Internal energy at 0 K (Hartree): -401.963813
Internal energy at 298.15 K (Hartree): -401.955714
Enthalpy at 298.15 K (Hartree): -401.95477
Free energy at 298.15 K (Hartree): -401.996297
Heat capacity at 298.15 K (cal/mol K): 31.114
Atomization energy at 0 K (kcal/mol): -1810.6847496081
Atomization energy at 298.15 K (kcal/mol): -1821.600896172
Atomization enthalpy at 298.15 K (kcal/mol): -1831.676808185
Atomization free energy at 298.15 K (kcal/mol): -1688.1912277541