Molecule SMILES: CCC1NC(=O)CC=C1
Rotational constants A, B, C (GHz): 2.51896, 1.28593, 0.90845
Dipole moment mu (Debye): 3.7714
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1316.1576
Zero-point vibrational energy (Hartree): 0.172184
Internal energy at 0 K (Hartree): -403.204743
Internal energy at 298.15 K (Hartree): -403.195834
Enthalpy at 298.15 K (Hartree): -403.19489
Free energy at 298.15 K (Hartree): -403.23903
Heat capacity at 298.15 K (cal/mol K): 33.354
Atomization energy at 0 K (kcal/mol): -1961.527873064
Atomization energy at 298.15 K (kcal/mol): -1973.712842826
Atomization enthalpy at 298.15 K (kcal/mol): -1984.974746849
Atomization free energy at 298.15 K (kcal/mol): -1826.794788165