Molecule SMILES: CCC(=N)NC(=O)CC
Rotational constants A, B, C (GHz): 4.97775, 0.70989, 0.63092
Dipole moment mu (Debye): 4.7918
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1827.1681
Zero-point vibrational energy (Hartree): 0.181137
Internal energy at 0 K (Hartree): -420.464264
Internal energy at 298.15 K (Hartree): -420.453478
Enthalpy at 298.15 K (Hartree): -420.452534
Free energy at 298.15 K (Hartree): -420.501809
Heat capacity at 298.15 K (cal/mol K): 37.582
Atomization energy at 0 K (kcal/mol): -1975.432844995
Atomization energy at 298.15 K (kcal/mol): -1987.3279055991
Atomization enthalpy at 298.15 K (kcal/mol): -1999.182805627
Atomization free energy at 298.15 K (kcal/mol): -1835.750596613