Molecule SMILES: COCC1CC(C)C1C
Rotational constants A, B, C (GHz): 2.54231, 0.93584, 0.85543
Dipole moment mu (Debye): 0.9393
Isotropic polarizability alpha (Bohr^3): 89.57
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1558.7863
Zero-point vibrational energy (Hartree): 0.227553
Internal energy at 0 K (Hartree): -389.474882
Internal energy at 298.15 K (Hartree): -389.464152
Enthalpy at 298.15 K (Hartree): -389.463208
Free energy at 298.15 K (Hartree): -389.510852
Heat capacity at 298.15 K (cal/mol K): 39.366
Atomization energy at 0 K (kcal/mol): -2278.961458331
Atomization energy at 298.15 K (kcal/mol): -2294.4471254331
Atomization enthalpy at 298.15 K (kcal/mol): -2308.674009481
Atomization free energy at 298.15 K (kcal/mol): -2112.1651735681