Molecule SMILES: C1C2CC1C1OC1C=C2
Rotational constants A, B, C (GHz): 2.59913, 1.99477, 1.47759
Dipole moment mu (Debye): 1.8932
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 942.9669
Zero-point vibrational energy (Hartree): 0.162671
Internal energy at 0 K (Hartree): -385.864829
Internal energy at 298.15 K (Hartree): -385.858098
Enthalpy at 298.15 K (Hartree): -385.857154
Free energy at 298.15 K (Hartree): -385.895534
Heat capacity at 298.15 K (cal/mol K): 28.342
Atomization energy at 0 K (kcal/mol): -1897.175570096
Atomization energy at 298.15 K (kcal/mol): -1909.8393292251
Atomization enthalpy at 298.15 K (kcal/mol): -1920.508237243
Atomization free energy at 298.15 K (kcal/mol): -1767.1883357641