Molecule SMILES: CC1NC(=O)NCC=C1
Rotational constants A, B, C (GHz): 2.23337, 1.63933, 0.99592
Dipole moment mu (Debye): 3.3462
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1192.3891
Zero-point vibrational energy (Hartree): 0.161967
Internal energy at 0 K (Hartree): -419.251691
Internal energy at 298.15 K (Hartree): -419.243208
Enthalpy at 298.15 K (Hartree): -419.242264
Free energy at 298.15 K (Hartree): -419.285134
Heat capacity at 298.15 K (cal/mol K): 32.197
Atomization energy at 0 K (kcal/mol): -1842.383994252
Atomization energy at 298.15 K (kcal/mol): -1853.947102595
Atomization enthalpy at 298.15 K (kcal/mol): -1864.616010613
Atomization free energy at 298.15 K (kcal/mol): -1713.498665724