Molecule SMILES: CC1C2CC2C1(O)C#N
Rotational constants A, B, C (GHz): 2.46044, 1.45436, 1.29109
Dipole moment mu (Debye): 3.3917
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1075.7121
Zero-point vibrational energy (Hartree): 0.146777
Internal energy at 0 K (Hartree): -401.931998
Internal energy at 298.15 K (Hartree): -401.923276
Enthalpy at 298.15 K (Hartree): -401.922331
Free energy at 298.15 K (Hartree): -401.964968
Heat capacity at 298.15 K (cal/mol K): 33.23
Atomization energy at 0 K (kcal/mol): -1790.7205507731
Atomization energy at 298.15 K (kcal/mol): -1801.2457592301
Atomization enthalpy at 298.15 K (kcal/mol): -1811.321043734
Atomization free energy at 298.15 K (kcal/mol): -1668.5319982931