Molecule SMILES: CN=C1C(=O)CCN1
Rotational constants A, B, C (GHz): 3.31922, 1.83785, 1.21442
Dipole moment mu (Debye): 5.291
Isotropic polarizability alpha (Bohr^3): 69.6
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 977.0137
Zero-point vibrational energy (Hartree): 0.130833
Internal energy at 0 K (Hartree): -379.94805
Internal energy at 298.15 K (Hartree): -379.94008
Enthalpy at 298.15 K (Hartree): -379.939136
Free energy at 298.15 K (Hartree): -379.98072
Heat capacity at 298.15 K (cal/mol K): 28.367
Atomization energy at 0 K (kcal/mol): -1556.037204845
Atomization energy at 298.15 K (kcal/mol): -1565.255939564
Atomization enthalpy at 298.15 K (kcal/mol): -1574.146487076
Atomization free energy at 298.15 K (kcal/mol): -1449.164892037