Molecule SMILES: CCCC1(COC1)CC
Rotational constants A, B, C (GHz): 2.57279, 0.9948, 0.82159
Dipole moment mu (Debye): 1.8603
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1559.8732
Zero-point vibrational energy (Hartree): 0.227697
Internal energy at 0 K (Hartree): -389.477164
Internal energy at 298.15 K (Hartree): -389.466359
Enthalpy at 298.15 K (Hartree): -389.465415
Free energy at 298.15 K (Hartree): -389.514415
Heat capacity at 298.15 K (cal/mol K): 39.063
Atomization energy at 0 K (kcal/mol): -2280.3934338691
Atomization energy at 298.15 K (kcal/mol): -2295.8320377961
Atomization enthalpy at 298.15 K (kcal/mol): -2310.058921844
Atomization free energy at 298.15 K (kcal/mol): -2114.4009881351