Molecule SMILES: CC1CCCOCC1O
Rotational constants A, B, C (GHz): 2.17554, 1.4931, 1.1564
Dipole moment mu (Debye): 1.2111
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1200.4831
Zero-point vibrational energy (Hartree): 0.206923
Internal energy at 0 K (Hartree): -425.431212
Internal energy at 298.15 K (Hartree): -425.421926
Enthalpy at 298.15 K (Hartree): -425.420982
Free energy at 298.15 K (Hartree): -425.464672
Heat capacity at 298.15 K (cal/mol K): 36.148
Atomization energy at 0 K (kcal/mol): -2115.2249074521
Atomization energy at 298.15 K (kcal/mol): -2129.8389645531
Atomization enthalpy at 298.15 K (kcal/mol): -2142.879856591
Atomization free energy at 298.15 K (kcal/mol): -1959.9685131991