Molecule SMILES: CC1C2CC2C=C1CO
Rotational constants A, B, C (GHz): 2.66617, 1.31629, 0.98227
Dipole moment mu (Debye): 1.4927
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1258.075
Zero-point vibrational energy (Hartree): 0.182718
Internal energy at 0 K (Hartree): -387.084921
Internal energy at 298.15 K (Hartree): -387.075936
Enthalpy at 298.15 K (Hartree): -387.074992
Free energy at 298.15 K (Hartree): -387.118481
Heat capacity at 298.15 K (cal/mol K): 34.473
Atomization energy at 0 K (kcal/mol): -2034.9426610101
Atomization energy at 298.15 K (kcal/mol): -2047.9691203411
Atomization enthalpy at 298.15 K (kcal/mol): -2059.824020369
Atomization free energy at 298.15 K (kcal/mol): -1893.376003101