Molecule SMILES: CCOC1CC1CC
Rotational constants A, B, C (GHz): 4.1022, 0.98064, 0.87522
Dipole moment mu (Debye): 0.9137
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1434.7062
Zero-point vibrational energy (Hartree): 0.198484
Internal energy at 0 K (Hartree): -350.191114
Internal energy at 298.15 K (Hartree): -350.181364
Enthalpy at 298.15 K (Hartree): -350.18042
Free energy at 298.15 K (Hartree): -350.226194
Heat capacity at 298.15 K (cal/mol K): 35.02
Atomization energy at 0 K (kcal/mol): -2005.0851552811
Atomization energy at 298.15 K (kcal/mol): -2018.519495462
Atomization enthalpy at 298.15 K (kcal/mol): -2030.968019004
Atomization free energy at 298.15 K (kcal/mol): -1860.228467685