Molecule SMILES: CC1=C(CC(O)C1)C#N
Rotational constants A, B, C (GHz): 2.51252, 1.28137, 0.95827
Dipole moment mu (Debye): 3.6638
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1242.5202
Zero-point vibrational energy (Hartree): 0.147502
Internal energy at 0 K (Hartree): -401.990964
Internal energy at 298.15 K (Hartree): -401.98204
Enthalpy at 298.15 K (Hartree): -401.981096
Free energy at 298.15 K (Hartree): -402.024618
Heat capacity at 298.15 K (cal/mol K): 33.1
Atomization energy at 0 K (kcal/mol): -1827.7222464671
Atomization energy at 298.15 K (kcal/mol): -1838.1206981061
Atomization enthalpy at 298.15 K (kcal/mol): -1848.196610119
Atomization free energy at 298.15 K (kcal/mol): -1705.962910143