Molecule SMILES: CCC1CC2OC12C
Rotational constants A, B, C (GHz): 3.48716, 1.51886, 1.27834
Dipole moment mu (Debye): 1.7704
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1055.7552
Zero-point vibrational energy (Hartree): 0.17576
Internal energy at 0 K (Hartree): -348.981538
Internal energy at 298.15 K (Hartree): -348.97302
Enthalpy at 298.15 K (Hartree): -348.972076
Free energy at 298.15 K (Hartree): -349.014303
Heat capacity at 298.15 K (cal/mol K): 32.031
Atomization energy at 0 K (kcal/mol): -1873.9169490111
Atomization energy at 298.15 K (kcal/mol): -1886.3472747921
Atomization enthalpy at 298.15 K (kcal/mol): -1897.609806324
Atomization free energy at 298.15 K (kcal/mol): -1740.978539852