Molecule SMILES: CN=C1NC(=O)C2CN12
Rotational constants A, B, C (GHz): 3.02965, 1.42366, 1.03846
Dipole moment mu (Debye): 1.4559
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1126.577
Zero-point vibrational energy (Hartree): 0.125292
Internal energy at 0 K (Hartree): -434.085439
Internal energy at 298.15 K (Hartree): -434.077482
Enthalpy at 298.15 K (Hartree): -434.076538
Free energy at 298.15 K (Hartree): -434.118445
Heat capacity at 298.15 K (cal/mol K): 29.283
Atomization energy at 0 K (kcal/mol): -1589.797816554
Atomization energy at 298.15 K (kcal/mol): -1599.02470889
Atomization enthalpy at 298.15 K (kcal/mol): -1607.914628893
Atomization free energy at 298.15 K (kcal/mol): -1480.386602332