Molecule SMILES: CCC1OC2CC=CC12
Rotational constants A, B, C (GHz): 3.18263, 1.23536, 1.11761
Dipole moment mu (Debye): 1.4592
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1209.3883
Zero-point vibrational energy (Hartree): 0.1837
Internal energy at 0 K (Hartree): -387.094354
Internal energy at 298.15 K (Hartree): -387.086061
Enthalpy at 298.15 K (Hartree): -387.085117
Free energy at 298.15 K (Hartree): -387.127452
Heat capacity at 298.15 K (cal/mol K): 32.09
Atomization energy at 0 K (kcal/mol): -2040.8619534071
Atomization energy at 298.15 K (kcal/mol): -2054.322648966
Atomization enthalpy at 298.15 K (kcal/mol): -2066.177548994
Atomization free energy at 298.15 K (kcal/mol): -1899.00538634