Molecule SMILES: CN=C(C=O)N1CC1
Rotational constants A, B, C (GHz): 3.58077, 1.57176, 1.16197
Dipole moment mu (Debye): 2.1825
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1638
Electronic spatial extent r2 (Bohr^2): 1022.2208
Zero-point vibrational energy (Hartree): 0.128465
Internal energy at 0 K (Hartree): -379.890486
Internal energy at 298.15 K (Hartree): -379.881971
Enthalpy at 298.15 K (Hartree): -379.881027
Free energy at 298.15 K (Hartree): -379.924208
Heat capacity at 298.15 K (cal/mol K): 29.392
Atomization energy at 0 K (kcal/mol): -1519.915276769
Atomization energy at 298.15 K (kcal/mol): -1528.792019083
Atomization enthalpy at 298.15 K (kcal/mol): -1537.682566595
Atomization free energy at 298.15 K (kcal/mol): -1413.703103429