Molecule SMILES: C1C2CC1C1=CCOC21
Rotational constants A, B, C (GHz): 3.67821, 1.59636, 1.3879
Dipole moment mu (Debye): 1.529
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 977.8606
Zero-point vibrational energy (Hartree): 0.162995
Internal energy at 0 K (Hartree): -385.860613
Internal energy at 298.15 K (Hartree): -385.854177
Enthalpy at 298.15 K (Hartree): -385.853232
Free energy at 298.15 K (Hartree): -385.89116
Heat capacity at 298.15 K (cal/mol K): 27.302
Atomization energy at 0 K (kcal/mol): -1894.5299921521
Atomization energy at 298.15 K (kcal/mol): -1907.3788664361
Atomization enthalpy at 298.15 K (kcal/mol): -1918.047146945
Atomization free energy at 298.15 K (kcal/mol): -1764.4436113981