Molecule SMILES: COC1C2C3C1C2C3=O
Rotational constants A, B, C (GHz): 5.95323, 0.97908, 0.96312
Dipole moment mu (Debye): 3.6477
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1239.7085
Zero-point vibrational energy (Hartree): 0.135371
Internal energy at 0 K (Hartree): -421.756314
Internal energy at 298.15 K (Hartree): -421.748611
Enthalpy at 298.15 K (Hartree): -421.747667
Free energy at 298.15 K (Hartree): -421.788955
Heat capacity at 298.15 K (cal/mol K): 28.875
Atomization energy at 0 K (kcal/mol): -1692.748198112
Atomization energy at 298.15 K (kcal/mol): -1703.0242854961
Atomization enthalpy at 298.15 K (kcal/mol): -1712.507201504
Atomization free energy at 298.15 K (kcal/mol): -1577.0907593041