Molecule SMILES: CN=C(NC=O)C1CN1
Rotational constants A, B, C (GHz): 2.41559, 1.21354, 0.85963
Dipole moment mu (Debye): 3.44
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1335.0943
Zero-point vibrational energy (Hartree): 0.146906
Internal energy at 0 K (Hartree): -435.2488
Internal energy at 298.15 K (Hartree): -435.239146
Enthalpy at 298.15 K (Hartree): -435.238201
Free energy at 298.15 K (Hartree): -435.284952
Heat capacity at 298.15 K (cal/mol K): 33.407
Atomization energy at 0 K (kcal/mol): -1691.965694389
Atomization energy at 298.15 K (kcal/mol): -1701.90480944
Atomization enthalpy at 298.15 K (kcal/mol): -1711.980093944
Atomization free energy at 298.15 K (kcal/mol): -1571.157661709