Molecule SMILES: CC1C2CC2(O)C1C#N
Rotational constants A, B, C (GHz): 2.13846, 1.65956, 1.15542
Dipole moment mu (Debye): 4.8199
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1104.3154
Zero-point vibrational energy (Hartree): 0.146994
Internal energy at 0 K (Hartree): -401.934053
Internal energy at 298.15 K (Hartree): -401.925361
Enthalpy at 298.15 K (Hartree): -401.924417
Free energy at 298.15 K (Hartree): -401.96715
Heat capacity at 298.15 K (cal/mol K): 33.052
Atomization energy at 0 K (kcal/mol): -1792.0100817681
Atomization energy at 298.15 K (kcal/mol): -1802.5541154951
Atomization enthalpy at 298.15 K (kcal/mol): -1812.630027508
Atomization free energy at 298.15 K (kcal/mol): -1669.9012229311