Molecule SMILES: CC1C2COC2CC1O
Rotational constants A, B, C (GHz): 2.2507, 1.78232, 1.45488
Dipole moment mu (Debye): 2.4994
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1025.5546
Zero-point vibrational energy (Hartree): 0.184682
Internal energy at 0 K (Hartree): -424.225878
Internal energy at 298.15 K (Hartree): -424.217844
Enthalpy at 298.15 K (Hartree): -424.2169
Free energy at 298.15 K (Hartree): -424.258021
Heat capacity at 298.15 K (cal/mol K): 32.27
Atomization energy at 0 K (kcal/mol): -1986.7185943601
Atomization energy at 298.15 K (kcal/mol): -2000.3411872411
Atomization enthalpy at 298.15 K (kcal/mol): -2012.1960872691
Atomization free energy at 298.15 K (kcal/mol): -1844.006732526