Molecule SMILES: CCC1C2OC2CC1C
Rotational constants A, B, C (GHz): 2.63388, 1.32284, 1.10197
Dipole moment mu (Debye): 1.7791
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1235.7801
Zero-point vibrational energy (Hartree): 0.206547
Internal energy at 0 K (Hartree): -388.29465
Internal energy at 298.15 K (Hartree): -388.285662
Enthalpy at 298.15 K (Hartree): -388.284718
Free energy at 298.15 K (Hartree): -388.32792
Heat capacity at 298.15 K (cal/mol K): 35.236
Atomization energy at 0 K (kcal/mol): -2166.206876157
Atomization energy at 298.15 K (kcal/mol): -2181.0085584491
Atomization enthalpy at 298.15 K (kcal/mol): -2194.049450487
Atomization free energy at 298.15 K (kcal/mol): -2011.087278866