Molecule SMILES: C1CC12CC=C(C2)CO
Rotational constants A, B, C (GHz): 4.44754, 0.90649, 0.8173
Dipole moment mu (Debye): 1.5065
Isotropic polarizability alpha (Bohr^3): 85.28
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1455.247
Zero-point vibrational energy (Hartree): 0.182408
Internal energy at 0 K (Hartree): -387.085626
Internal energy at 298.15 K (Hartree): -387.076558
Enthalpy at 298.15 K (Hartree): -387.075614
Free energy at 298.15 K (Hartree): -387.120087
Heat capacity at 298.15 K (cal/mol K): 34.278
Atomization energy at 0 K (kcal/mol): -2035.385054855
Atomization energy at 298.15 K (kcal/mol): -2048.359430939
Atomization enthalpy at 298.15 K (kcal/mol): -2060.214330967
Atomization free energy at 298.15 K (kcal/mol): -1894.3837825551