Molecule SMILES: OC1CC2CC12O
Rotational constants A, B, C (GHz): 3.6786, 2.80987, 2.14687
Dipole moment mu (Debye): 1.0064
Isotropic polarizability alpha (Bohr^3): 56.83
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 662.5754
Zero-point vibrational energy (Hartree): 0.124498
Internal energy at 0 K (Hartree): -345.614707
Internal energy at 298.15 K (Hartree): -345.607894
Enthalpy at 298.15 K (Hartree): -345.60695
Free energy at 298.15 K (Hartree): -345.644966
Heat capacity at 298.15 K (cal/mol K): 26.148
Atomization energy at 0 K (kcal/mol): -1411.5846330451
Atomization energy at 298.15 K (kcal/mol): -1420.640842933
Atomization enthalpy at 298.15 K (kcal/mol): -1428.939021949
Atomization free energy at 298.15 K (kcal/mol): -1312.686704609