Molecule SMILES: CC12CCC1OC2CO
Rotational constants A, B, C (GHz): 2.54812, 1.29088, 1.14175
Dipole moment mu (Debye): 2.6506
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1199.128
Zero-point vibrational energy (Hartree): 0.182163
Internal energy at 0 K (Hartree): -424.193447
Internal energy at 298.15 K (Hartree): -424.184436
Enthalpy at 298.15 K (Hartree): -424.183492
Free energy at 298.15 K (Hartree): -424.227317
Heat capacity at 298.15 K (cal/mol K): 34.333
Atomization energy at 0 K (kcal/mol): -1966.3678499811
Atomization energy at 298.15 K (kcal/mol): -1979.3773665691
Atomization enthalpy at 298.15 K (kcal/mol): -1991.232266597
Atomization free energy at 298.15 K (kcal/mol): -1824.7396961901