Molecule SMILES: OC12CCC1(O)CC2
Rotational constants A, B, C (GHz): 2.49937, 2.15832, 2.0589
Dipole moment mu (Debye): 2.0832
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 824.0884
Zero-point vibrational energy (Hartree): 0.152236
Internal energy at 0 K (Hartree): -384.910184
Internal energy at 298.15 K (Hartree): -384.90192
Enthalpy at 298.15 K (Hartree): -384.900976
Free energy at 298.15 K (Hartree): -384.942775
Heat capacity at 298.15 K (cal/mol K): 31.216
Atomization energy at 0 K (kcal/mol): -1692.8084389761
Atomization energy at 298.15 K (kcal/mol): -1703.620419046
Atomization enthalpy at 298.15 K (kcal/mol): -1713.696958568
Atomization free energy at 298.15 K (kcal/mol): -1572.8757813511