Molecule SMILES: COCC(C)CC1CC1
Rotational constants A, B, C (GHz): 4.89253, 0.61927, 0.57653
Dipole moment mu (Debye): 0.9075
Isotropic polarizability alpha (Bohr^3): 90.64
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 2016.1034
Zero-point vibrational energy (Hartree): 0.227137
Internal energy at 0 K (Hartree): -389.472237
Internal energy at 298.15 K (Hartree): -389.461213
Enthalpy at 298.15 K (Hartree): -389.460269
Free energy at 298.15 K (Hartree): -389.509224
Heat capacity at 298.15 K (cal/mol K): 39.685
Atomization energy at 0 K (kcal/mol): -2277.3016970261
Atomization energy at 298.15 K (kcal/mol): -2292.602876482
Atomization enthalpy at 298.15 K (kcal/mol): -2306.82976053
Atomization free energy at 298.15 K (kcal/mol): -2111.1435889161