Molecule SMILES: CC1(C)CC2OC2C1
Rotational constants A, B, C (GHz): 3.5614, 1.73016, 1.71953
Dipole moment mu (Debye): 1.7746
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 897.5102
Zero-point vibrational energy (Hartree): 0.177412
Internal energy at 0 K (Hartree): -349.010187
Internal energy at 298.15 K (Hartree): -349.002522
Enthalpy at 298.15 K (Hartree): -349.001578
Free energy at 298.15 K (Hartree): -349.041401
Heat capacity at 298.15 K (cal/mol K): 30.783
Atomization energy at 0 K (kcal/mol): -1891.894454352
Atomization energy at 298.15 K (kcal/mol): -1904.8600453101
Atomization enthalpy at 298.15 K (kcal/mol): -1916.122576842
Atomization free energy at 298.15 K (kcal/mol): -1757.9827787341