Molecule SMILES: O=CC12C3OC(C13)C2=O
Rotational constants A, B, C (GHz): 2.84319, 1.68781, 1.21544
Dipole moment mu (Debye): 2.0986
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0489
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 957.4557
Zero-point vibrational energy (Hartree): 0.087493
Internal energy at 0 K (Hartree): -456.509233
Internal energy at 298.15 K (Hartree): -456.502072
Enthalpy at 298.15 K (Hartree): -456.501128
Free energy at 298.15 K (Hartree): -456.541275
Heat capacity at 298.15 K (cal/mol K): 26.222
Atomization energy at 0 K (kcal/mol): -1401.7120339481
Atomization energy at 298.15 K (kcal/mol): -1408.773392725
Atomization enthalpy at 298.15 K (kcal/mol): -1415.884324713
Atomization free energy at 298.15 K (kcal/mol): -1312.164617121