Molecule SMILES: N=C1NC(=O)CCC=C1
Rotational constants A, B, C (GHz): 2.23652, 1.7067, 1.01063
Dipole moment mu (Debye): 2.08
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1138.9025
Zero-point vibrational energy (Hartree): 0.138935
Internal energy at 0 K (Hartree): -418.061484
Internal energy at 298.15 K (Hartree): -418.053698
Enthalpy at 298.15 K (Hartree): -418.052754
Free energy at 298.15 K (Hartree): -418.094242
Heat capacity at 298.15 K (cal/mol K): 29.636
Atomization energy at 0 K (kcal/mol): -1723.370009803
Atomization energy at 298.15 K (kcal/mol): -1733.593386431
Atomization enthalpy at 298.15 K (kcal/mol): -1743.076302439
Atomization free energy at 298.15 K (kcal/mol): -1607.425799382