Molecule SMILES: C1OC2C3CC1C=CC23
Rotational constants A, B, C (GHz): 2.31258, 2.21716, 1.91856
Dipole moment mu (Debye): 1.2848
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 868.7571
Zero-point vibrational energy (Hartree): 0.163808
Internal energy at 0 K (Hartree): -385.892665
Internal energy at 298.15 K (Hartree): -385.886319
Enthalpy at 298.15 K (Hartree): -385.885375
Free energy at 298.15 K (Hartree): -385.922872
Heat capacity at 298.15 K (cal/mol K): 27.483
Atomization energy at 0 K (kcal/mol): -1914.6429106201
Atomization energy at 298.15 K (kcal/mol): -1927.548260714
Atomization enthalpy at 298.15 K (kcal/mol): -1938.217168732
Atomization free energy at 298.15 K (kcal/mol): -1784.3431768061