Molecule SMILES: COCc1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 6.81389, 0.79563, 0.7189
Dipole moment mu (Debye): 6.6157
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1499.6222
Zero-point vibrational energy (Hartree): 0.111548
Internal energy at 0 K (Hartree): -491.084489
Internal energy at 298.15 K (Hartree): -491.075835
Enthalpy at 298.15 K (Hartree): -491.074891
Free energy at 298.15 K (Hartree): -491.119636
Heat capacity at 298.15 K (cal/mol K): 29.61
Atomization energy at 0 K (kcal/mol): -1464.7967687361
Atomization energy at 298.15 K (kcal/mol): -1472.697107046
Atomization enthalpy at 298.15 K (kcal/mol): -1480.994031044
Atomization free energy at 298.15 K (kcal/mol): -1363.2105917441