Molecule SMILES: C1CC2C1C1C3OC1C23
Rotational constants A, B, C (GHz): 4.02523, 1.52657, 1.42587
Dipole moment mu (Debye): 2.1873
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 962.2572
Zero-point vibrational energy (Hartree): 0.162022
Internal energy at 0 K (Hartree): -385.816952
Internal energy at 298.15 K (Hartree): -385.810592
Enthalpy at 298.15 K (Hartree): -385.809648
Free energy at 298.15 K (Hartree): -385.847586
Heat capacity at 298.15 K (cal/mol K): 27.003
Atomization energy at 0 K (kcal/mol): -1867.1323217031
Atomization energy at 298.15 K (kcal/mol): -1880.0288866711
Atomization enthalpy at 298.15 K (kcal/mol): -1890.697794689
Atomization free energy at 298.15 K (kcal/mol): -1737.1005342321