Molecule SMILES: CCC1(O)C2C3CC1C23
Rotational constants A, B, C (GHz): 2.9263, 1.49578, 1.26146
Dipole moment mu (Debye): 1.2015
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1092.4169
Zero-point vibrational energy (Hartree): 0.182456
Internal energy at 0 K (Hartree): -387.038294
Internal energy at 298.15 K (Hartree): -387.029919
Enthalpy at 298.15 K (Hartree): -387.028975
Free energy at 298.15 K (Hartree): -387.070894
Heat capacity at 298.15 K (cal/mol K): 33.69
Atomization energy at 0 K (kcal/mol): -2005.6837988671
Atomization energy at 298.15 K (kcal/mol): -2019.093038688
Atomization enthalpy at 298.15 K (kcal/mol): -2030.947938716
Atomization free energy at 298.15 K (kcal/mol): -1863.514732318