Molecule SMILES: N=C1NCC=CCC1=O
Rotational constants A, B, C (GHz): 2.27166, 1.72477, 1.21396
Dipole moment mu (Debye): 4.2302
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1053.1667
Zero-point vibrational energy (Hartree): 0.137424
Internal energy at 0 K (Hartree): -418.011772
Internal energy at 298.15 K (Hartree): -418.003635
Enthalpy at 298.15 K (Hartree): -418.002691
Free energy at 298.15 K (Hartree): -418.045043
Heat capacity at 298.15 K (cal/mol K): 30.221
Atomization energy at 0 K (kcal/mol): -1692.175282395
Atomization energy at 298.15 K (kcal/mol): -1702.178403364
Atomization enthalpy at 298.15 K (kcal/mol): -1711.661319372
Atomization free energy at 298.15 K (kcal/mol): -1576.552984091