Molecule SMILES: CC1=CC(=O)OC12CC2
Rotational constants A, B, C (GHz): 2.71928, 1.53858, 1.07311
Dipole moment mu (Debye): 5.3923
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1115.7737
Zero-point vibrational energy (Hartree): 0.135534
Internal energy at 0 K (Hartree): -421.873486
Internal energy at 298.15 K (Hartree): -421.865457
Enthalpy at 298.15 K (Hartree): -421.864513
Free energy at 298.15 K (Hartree): -421.905996
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1766.2746826601
Atomization energy at 298.15 K (kcal/mol): -1776.34620211
Atomization enthalpy at 298.15 K (kcal/mol): -1785.829118118
Atomization free energy at 298.15 K (kcal/mol): -1650.5350401731