Molecule SMILES: C1CN(C1=O)CCC=O
Rotational constants A, B, C (GHz): 4.08405, 0.73832, 0.65431
Dipole moment mu (Debye): 2.6688
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1655.2542
Zero-point vibrational energy (Hartree): 0.146322
Internal energy at 0 K (Hartree): -439.114775
Internal energy at 298.15 K (Hartree): -439.105377
Enthalpy at 298.15 K (Hartree): -439.104433
Free energy at 298.15 K (Hartree): -439.151253
Heat capacity at 298.15 K (cal/mol K): 31.973
Atomization energy at 0 K (kcal/mol): -1768.7389105031
Atomization energy at 298.15 K (kcal/mol): -1778.839295367
Atomization enthalpy at 298.15 K (kcal/mol): -1788.91520738
Atomization free energy at 298.15 K (kcal/mol): -1648.495635923