Molecule SMILES: C1CN(C1)C(=O)NC=N
Rotational constants A, B, C (GHz): 4.14955, 0.90017, 0.75438
Dipole moment mu (Debye): 3.339
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1482.7634
Zero-point vibrational energy (Hartree): 0.149032
Internal energy at 0 K (Hartree): -435.295204
Internal energy at 298.15 K (Hartree): -435.286153
Enthalpy at 298.15 K (Hartree): -435.285208
Free energy at 298.15 K (Hartree): -435.329984
Heat capacity at 298.15 K (cal/mol K): 31.743
Atomization energy at 0 K (kcal/mol): -1721.084622025
Atomization energy at 298.15 K (kcal/mol): -1731.402125003
Atomization enthalpy at 298.15 K (kcal/mol): -1741.477409507
Atomization free energy at 298.15 K (kcal/mol): -1599.415646997