Molecule SMILES: COC12CCC1(O)CC2
Rotational constants A, B, C (GHz): 2.41254, 1.38958, 1.36084
Dipole moment mu (Debye): 1.8573
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1124.5137
Zero-point vibrational energy (Hartree): 0.180648
Internal energy at 0 K (Hartree): -424.188684
Internal energy at 298.15 K (Hartree): -424.179192
Enthalpy at 298.15 K (Hartree): -424.178248
Free energy at 298.15 K (Hartree): -424.22311
Heat capacity at 298.15 K (cal/mol K): 35.522
Atomization energy at 0 K (kcal/mol): -1963.3790246141
Atomization energy at 298.15 K (kcal/mol): -1976.086709373
Atomization enthalpy at 298.15 K (kcal/mol): -1987.941609401
Atomization free energy at 298.15 K (kcal/mol): -1822.0997658271