Molecule SMILES: O=CC1CC2C3OC3C12
Rotational constants A, B, C (GHz): 2.87614, 1.76939, 1.41404
Dipole moment mu (Debye): 3.498
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 938.6559
Zero-point vibrational energy (Hartree): 0.135321
Internal energy at 0 K (Hartree): -421.767739
Internal energy at 298.15 K (Hartree): -421.760397
Enthalpy at 298.15 K (Hartree): -421.759453
Free energy at 298.15 K (Hartree): -421.799841
Heat capacity at 298.15 K (cal/mol K): 28.271
Atomization energy at 0 K (kcal/mol): -1699.9174884371
Atomization energy at 298.15 K (kcal/mol): -1710.42010657
Atomization enthalpy at 298.15 K (kcal/mol): -1719.903022578
Atomization free energy at 298.15 K (kcal/mol): -1583.9218222781