Molecule SMILES: C1CC12CCOC(=O)O2
Rotational constants A, B, C (GHz): 2.90902, 1.50078, 1.1276
Dipole moment mu (Debye): 5.6379
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0448
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1079.7515
Zero-point vibrational energy (Hartree): 0.136633
Internal energy at 0 K (Hartree): -458.995704
Internal energy at 298.15 K (Hartree): -458.98804
Enthalpy at 298.15 K (Hartree): -458.987096
Free energy at 298.15 K (Hartree): -459.028297
Heat capacity at 298.15 K (cal/mol K): 29.25
Atomization energy at 0 K (kcal/mol): -1706.2917248591
Atomization energy at 298.15 K (kcal/mol): -1716.5916575851
Atomization enthalpy at 298.15 K (kcal/mol): -1726.074573593
Atomization free energy at 298.15 K (kcal/mol): -1590.3481419471