Molecule SMILES: CC1C2OC2C(C)C1C
Rotational constants A, B, C (GHz): 2.41242, 1.57629, 1.20441
Dipole moment mu (Debye): 1.8023
Isotropic polarizability alpha (Bohr^3): 84.1
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1159.7645
Zero-point vibrational energy (Hartree): 0.205868
Internal energy at 0 K (Hartree): -388.295458
Internal energy at 298.15 K (Hartree): -388.2863
Enthalpy at 298.15 K (Hartree): -388.285356
Free energy at 298.15 K (Hartree): -388.328627
Heat capacity at 298.15 K (cal/mol K): 36.067
Atomization energy at 0 K (kcal/mol): -2166.713903429
Atomization energy at 298.15 K (kcal/mol): -2181.408909191
Atomization enthalpy at 298.15 K (kcal/mol): -2194.449801229
Atomization free energy at 298.15 K (kcal/mol): -2011.530927729