Molecule SMILES: C1CC2(CC2)C(=C1)CO
Rotational constants A, B, C (GHz): 2.26367, 1.467, 0.9818
Dipole moment mu (Debye): 1.4085
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1254.6151
Zero-point vibrational energy (Hartree): 0.182787
Internal energy at 0 K (Hartree): -387.085623
Internal energy at 298.15 K (Hartree): -387.076611
Enthalpy at 298.15 K (Hartree): -387.075667
Free energy at 298.15 K (Hartree): -387.119499
Heat capacity at 298.15 K (cal/mol K): 34.334
Atomization energy at 0 K (kcal/mol): -2035.383172328
Atomization energy at 298.15 K (kcal/mol): -2048.3926889161
Atomization enthalpy at 298.15 K (kcal/mol): -2060.247588944
Atomization free energy at 298.15 K (kcal/mol): -1894.0148072631