Molecule SMILES: CCC1C(=O)CNC1=O
Rotational constants A, B, C (GHz): 2.17782, 1.58807, 0.96002
Dipole moment mu (Debye): 2.2422
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1208.6976
Zero-point vibrational energy (Hartree): 0.147492
Internal energy at 0 K (Hartree): -439.155501
Internal energy at 298.15 K (Hartree): -439.146586
Enthalpy at 298.15 K (Hartree): -439.145642
Free energy at 298.15 K (Hartree): -439.189898
Heat capacity at 298.15 K (cal/mol K): 32.366
Atomization energy at 0 K (kcal/mol): -1794.2948420371
Atomization energy at 298.15 K (kcal/mol): -1804.698313748
Atomization enthalpy at 298.15 K (kcal/mol): -1814.7742257611
Atomization free energy at 298.15 K (kcal/mol): -1672.7457212281