Molecule SMILES: COCC1CC2(C)CC12
Rotational constants A, B, C (GHz): 4.67071, 0.78997, 0.74463
Dipole moment mu (Debye): 0.79
Isotropic polarizability alpha (Bohr^3): 87.52
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1642.08
Zero-point vibrational energy (Hartree): 0.204706
Internal energy at 0 K (Hartree): -388.255764
Internal energy at 298.15 K (Hartree): -388.245946
Enthalpy at 298.15 K (Hartree): -388.245002
Free energy at 298.15 K (Hartree): -388.29071
Heat capacity at 298.15 K (cal/mol K): 36.475
Atomization energy at 0 K (kcal/mol): -2141.805561183
Atomization energy at 298.15 K (kcal/mol): -2156.0864110051
Atomization enthalpy at 298.15 K (kcal/mol): -2169.127303043
Atomization free energy at 298.15 K (kcal/mol): -1987.7376689761