Molecule SMILES: CC1(CN1)C1=CC=CO1
Rotational constants A, B, C (GHz): 3.61606, 1.25177, 1.05539
Dipole moment mu (Debye): 1.237
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1166.5557
Zero-point vibrational energy (Hartree): 0.148569
Internal energy at 0 K (Hartree): -401.953545
Internal energy at 298.15 K (Hartree): -401.945493
Enthalpy at 298.15 K (Hartree): -401.944549
Free energy at 298.15 K (Hartree): -401.98652
Heat capacity at 298.15 K (cal/mol K): 30.825
Atomization energy at 0 K (kcal/mol): -1804.2414871961
Atomization energy at 298.15 K (kcal/mol): -1815.1871266831
Atomization enthalpy at 298.15 K (kcal/mol): -1825.263038696
Atomization free energy at 298.15 K (kcal/mol): -1682.056072261