Molecule SMILES: CC12CCC1OCO2
Rotational constants A, B, C (GHz): 2.86087, 2.432, 1.82795
Dipole moment mu (Debye): 1.3324
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 811.6559
Zero-point vibrational energy (Hartree): 0.154506
Internal energy at 0 K (Hartree): -384.937897
Internal energy at 298.15 K (Hartree): -384.930708
Enthalpy at 298.15 K (Hartree): -384.929764
Free energy at 298.15 K (Hartree): -384.969209
Heat capacity at 298.15 K (cal/mol K): 27.869
Atomization energy at 0 K (kcal/mol): -1710.1985958931
Atomization energy at 298.15 K (kcal/mol): -1721.685148138
Atomization enthalpy at 298.15 K (kcal/mol): -1731.76168766
Atomization free energy at 298.15 K (kcal/mol): -1589.463354257