Molecule SMILES: CC12CC1OCC=C2
Rotational constants A, B, C (GHz): 3.39478, 2.09713, 1.60742
Dipole moment mu (Debye): 1.2966
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 860.415
Zero-point vibrational energy (Hartree): 0.154509
Internal energy at 0 K (Hartree): -347.793217
Internal energy at 298.15 K (Hartree): -347.78595
Enthalpy at 298.15 K (Hartree): -347.785006
Free energy at 298.15 K (Hartree): -347.824257
Heat capacity at 298.15 K (cal/mol K): 28.614
Atomization energy at 0 K (kcal/mol): -1756.0864465361
Atomization energy at 298.15 K (kcal/mol): -1767.5246805881
Atomization enthalpy at 298.15 K (kcal/mol): -1777.60122011
Atomization free energy at 298.15 K (kcal/mol): -1635.436546124