Molecule SMILES: CCC1(CC1C)OC
Rotational constants A, B, C (GHz): 2.34419, 1.70709, 1.3075
Dipole moment mu (Debye): 1.1649
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1101.9959
Zero-point vibrational energy (Hartree): 0.197852
Internal energy at 0 K (Hartree): -350.189914
Internal energy at 298.15 K (Hartree): -350.180023
Enthalpy at 298.15 K (Hartree): -350.179079
Free energy at 298.15 K (Hartree): -350.224199
Heat capacity at 298.15 K (cal/mol K): 36.13
Atomization energy at 0 K (kcal/mol): -2004.332144481
Atomization energy at 298.15 K (kcal/mol): -2017.6780058931
Atomization enthalpy at 298.15 K (kcal/mol): -2030.126529435
Atomization free energy at 298.15 K (kcal/mol): -1858.9765872301