Molecule SMILES: c1c(nco1)CCC=O
Rotational constants A, B, C (GHz): 6.35721, 0.68834, 0.65355
Dipole moment mu (Debye): 2.8839
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1623.6151
Zero-point vibrational energy (Hartree): 0.124184
Internal energy at 0 K (Hartree): -437.925862
Internal energy at 298.15 K (Hartree): -437.917543
Enthalpy at 298.15 K (Hartree): -437.916599
Free energy at 298.15 K (Hartree): -437.960613
Heat capacity at 298.15 K (cal/mol K): 28.845
Atomization energy at 0 K (kcal/mol): -1650.5369227001
Atomization energy at 298.15 K (kcal/mol): -1659.5372842871
Atomization enthalpy at 298.15 K (kcal/mol): -1668.42720429
Atomization free energy at 298.15 K (kcal/mol): -1542.5809018491