Molecule SMILES: OC12CC1C1CCC21O
Rotational constants A, B, C (GHz): 2.46689, 1.85498, 1.37464
Dipole moment mu (Debye): 2.393
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 991.6361
Zero-point vibrational energy (Hartree): 0.158829
Internal energy at 0 K (Hartree): -422.968315
Internal energy at 298.15 K (Hartree): -422.960359
Enthalpy at 298.15 K (Hartree): -422.959414
Free energy at 298.15 K (Hartree): -423.000005
Heat capacity at 298.15 K (cal/mol K): 32.788
Atomization energy at 0 K (kcal/mol): -1825.4381137071
Atomization energy at 298.15 K (kcal/mol): -1837.3325468021
Atomization enthalpy at 298.15 K (kcal/mol): -1848.000827311
Atomization free energy at 298.15 K (kcal/mol): -1695.8129520681