Molecule SMILES: CC1=C2C(O)CC2OC1
Rotational constants A, B, C (GHz): 2.26917, 1.73054, 1.07815
Dipole moment mu (Debye): 1.1491
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1132.0158
Zero-point vibrational energy (Hartree): 0.15907
Internal energy at 0 K (Hartree): -422.998982
Internal energy at 298.15 K (Hartree): -422.990515
Enthalpy at 298.15 K (Hartree): -422.989571
Free energy at 298.15 K (Hartree): -423.031947
Heat capacity at 298.15 K (cal/mol K): 32.296
Atomization energy at 0 K (kcal/mol): -1844.6819322101
Atomization energy at 298.15 K (kcal/mol): -1856.2557082061
Atomization enthalpy at 298.15 K (kcal/mol): -1866.9246162241
Atomization free energy at 298.15 K (kcal/mol): -1715.856844546