Molecule SMILES: CC1(CC2OC2C1)C#N
Rotational constants A, B, C (GHz): 3.37092, 1.24732, 1.21171
Dipole moment mu (Debye): 2.9745
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1087.0967
Zero-point vibrational energy (Hartree): 0.148368
Internal energy at 0 K (Hartree): -401.963693
Internal energy at 298.15 K (Hartree): -401.955678
Enthalpy at 298.15 K (Hartree): -401.954734
Free energy at 298.15 K (Hartree): -401.995945
Heat capacity at 298.15 K (cal/mol K): 31.097
Atomization energy at 0 K (kcal/mol): -1810.609448528
Atomization energy at 298.15 K (kcal/mol): -1821.578305848
Atomization enthalpy at 298.15 K (kcal/mol): -1831.654217861
Atomization free energy at 298.15 K (kcal/mol): -1687.970344586