Molecule SMILES: CCC1CC1(C)OC
Rotational constants A, B, C (GHz): 4.37215, 1.09952, 1.01381
Dipole moment mu (Debye): 1.0057
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 1285.0131
Zero-point vibrational energy (Hartree): 0.19769
Internal energy at 0 K (Hartree): -350.189988
Internal energy at 298.15 K (Hartree): -350.180044
Enthalpy at 298.15 K (Hartree): -350.1791
Free energy at 298.15 K (Hartree): -350.224508
Heat capacity at 298.15 K (cal/mol K): 36.176
Atomization energy at 0 K (kcal/mol): -2004.3785801471
Atomization energy at 298.15 K (kcal/mol): -2017.6911835821
Atomization enthalpy at 298.15 K (kcal/mol): -2030.139707124
Atomization free energy at 298.15 K (kcal/mol): -1859.1704875111