Molecule SMILES: CC1CC2(OC12C)C#N
Rotational constants A, B, C (GHz): 3.0152, 1.28982, 1.06092
Dipole moment mu (Debye): 4.4512
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1175.9993
Zero-point vibrational energy (Hartree): 0.145755
Internal energy at 0 K (Hartree): -401.93966
Internal energy at 298.15 K (Hartree): -401.930666
Enthalpy at 298.15 K (Hartree): -401.929722
Free energy at 298.15 K (Hartree): -401.973102
Heat capacity at 298.15 K (cal/mol K): 33.398
Atomization energy at 0 K (kcal/mol): -1795.5285247311
Atomization energy at 298.15 K (kcal/mol): -1805.88305074
Atomization enthalpy at 298.15 K (kcal/mol): -1815.958962753
Atomization free energy at 298.15 K (kcal/mol): -1673.636156499