Molecule SMILES: CC1=C2COC2(C)CC1
Rotational constants A, B, C (GHz): 2.55571, 1.53621, 1.16819
Dipole moment mu (Debye): 1.7718
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1153.6385
Zero-point vibrational energy (Hartree): 0.182029
Internal energy at 0 K (Hartree): -387.074768
Internal energy at 298.15 K (Hartree): -387.065958
Enthalpy at 298.15 K (Hartree): -387.065013
Free energy at 298.15 K (Hartree): -387.10773
Heat capacity at 298.15 K (cal/mol K): 34.184
Atomization energy at 0 K (kcal/mol): -2028.5715621331
Atomization energy at 298.15 K (kcal/mol): -2041.7078355391
Atomization enthalpy at 298.15 K (kcal/mol): -2053.562108058
Atomization free energy at 298.15 K (kcal/mol): -1886.629653842