Molecule SMILES: CCn1c(=O)[nH]c(n1)O
Rotational constants A, B, C (GHz): 2.63264, 1.36212, 0.95187
Dipole moment mu (Debye): 2.9788
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1204.9047
Zero-point vibrational energy (Hartree): 0.125104
Internal energy at 0 K (Hartree): -471.257192
Internal energy at 298.15 K (Hartree): -471.248585
Enthalpy at 298.15 K (Hartree): -471.247641
Free energy at 298.15 K (Hartree): -471.29106
Heat capacity at 298.15 K (cal/mol K): 31.295
Atomization energy at 0 K (kcal/mol): -1560.898517068
Atomization energy at 298.15 K (kcal/mol): -1569.716901045
Atomization enthalpy at 298.15 K (kcal/mol): -1578.606821048
Atomization free energy at 298.15 K (kcal/mol): -1451.772191932