Molecule SMILES: CCC1CC1OC
Rotational constants A, B, C (GHz): 5.7668, 1.42727, 1.3009
Dipole moment mu (Debye): 0.9884
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1005.8191
Zero-point vibrational energy (Hartree): 0.170251
Internal energy at 0 K (Hartree): -310.897268
Internal energy at 298.15 K (Hartree): -310.888842
Enthalpy at 298.15 K (Hartree): -310.887898
Free energy at 298.15 K (Hartree): -310.930142
Heat capacity at 298.15 K (cal/mol K): 30.044
Atomization energy at 0 K (kcal/mol): -1724.884816529
Atomization energy at 298.15 K (kcal/mol): -1736.4836928851
Atomization enthalpy at 298.15 K (kcal/mol): -1747.153855921
Atomization free energy at 298.15 K (kcal/mol): -1601.141924256