Molecule SMILES: CCCC(=N)NC(=O)C
Rotational constants A, B, C (GHz): 4.5101, 0.67636, 0.59681
Dipole moment mu (Debye): 4.8109
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1901.6968
Zero-point vibrational energy (Hartree): 0.18074
Internal energy at 0 K (Hartree): -420.463624
Internal energy at 298.15 K (Hartree): -420.452692
Enthalpy at 298.15 K (Hartree): -420.451748
Free energy at 298.15 K (Hartree): -420.501571
Heat capacity at 298.15 K (cal/mol K): 37.708
Atomization energy at 0 K (kcal/mol): -1975.031239235
Atomization energy at 298.15 K (kcal/mol): -1986.8346835251
Atomization enthalpy at 298.15 K (kcal/mol): -1998.6895835531
Atomization free energy at 298.15 K (kcal/mol): -1835.6012494711