Molecule SMILES: CC1=C2CCC2OC1
Rotational constants A, B, C (GHz): 3.19596, 2.15541, 1.4124
Dipole moment mu (Debye): 1.6541
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 911.2521
Zero-point vibrational energy (Hartree): 0.154362
Internal energy at 0 K (Hartree): -347.782376
Internal energy at 298.15 K (Hartree): -347.77499
Enthalpy at 298.15 K (Hartree): -347.774046
Free energy at 298.15 K (Hartree): -347.813875
Heat capacity at 298.15 K (cal/mol K): 28.106
Atomization energy at 0 K (kcal/mol): -1749.2836214671
Atomization energy at 298.15 K (kcal/mol): -1760.6471819481
Atomization enthalpy at 298.15 K (kcal/mol): -1770.72372147
Atomization free energy at 298.15 K (kcal/mol): -1628.9217476861