Molecule SMILES: CCCn1cnoc1=O
Rotational constants A, B, C (GHz): 3.45205, 1.03742, 0.85318
Dipole moment mu (Debye): 5.4303
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1351.464
Zero-point vibrational energy (Hartree): 0.136128
Internal energy at 0 K (Hartree): -455.171661
Internal energy at 298.15 K (Hartree): -455.163012
Enthalpy at 298.15 K (Hartree): -455.162068
Free energy at 298.15 K (Hartree): -455.206506
Heat capacity at 298.15 K (cal/mol K): 30.483
Atomization energy at 0 K (kcal/mol): -1655.831216133
Atomization energy at 298.15 K (kcal/mol): -1665.512424985
Atomization enthalpy at 298.15 K (kcal/mol): -1674.995340993
Atomization free energy at 298.15 K (kcal/mol): -1540.940593323