Molecule SMILES: CC1(CO)CC2CCC12
Rotational constants A, B, C (GHz): 3.25891, 1.15953, 1.05495
Dipole moment mu (Debye): 1.4131
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1259.2946
Zero-point vibrational energy (Hartree): 0.205692
Internal energy at 0 K (Hartree): -388.262432
Internal energy at 298.15 K (Hartree): -388.253131
Enthalpy at 298.15 K (Hartree): -388.252187
Free energy at 298.15 K (Hartree): -388.296363
Heat capacity at 298.15 K (cal/mol K): 36.086
Atomization energy at 0 K (kcal/mol): -2145.989791195
Atomization energy at 298.15 K (kcal/mol): -2160.59506317
Atomization enthalpy at 298.15 K (kcal/mol): -2173.635955208
Atomization free energy at 298.15 K (kcal/mol): -1991.284977353