Molecule SMILES: CC1CCC2C(O)CC12
Rotational constants A, B, C (GHz): 2.70557, 1.33914, 1.1424
Dipole moment mu (Debye): 1.6294
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1198.083
Zero-point vibrational energy (Hartree): 0.20773
Internal energy at 0 K (Hartree): -388.299487
Internal energy at 298.15 K (Hartree): -388.290856
Enthalpy at 298.15 K (Hartree): -388.289912
Free energy at 298.15 K (Hartree): -388.33247
Heat capacity at 298.15 K (cal/mol K): 34.699
Atomization energy at 0 K (kcal/mol): -2169.2421371901
Atomization energy at 298.15 K (kcal/mol): -2184.2678401951
Atomization enthalpy at 298.15 K (kcal/mol): -2197.308732233
Atomization free energy at 298.15 K (kcal/mol): -2013.9424448161