Molecule SMILES: CN=C(C#C)NC(=O)N
Rotational constants A, B, C (GHz): 2.74218, 1.06773, 0.79895
Dipole moment mu (Debye): 4.3862
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1398.6352
Zero-point vibrational energy (Hartree): 0.122032
Internal energy at 0 K (Hartree): -434.065737
Internal energy at 298.15 K (Hartree): -434.055714
Enthalpy at 298.15 K (Hartree): -434.05477
Free energy at 298.15 K (Hartree): -434.101466
Heat capacity at 298.15 K (cal/mol K): 35.361
Atomization energy at 0 K (kcal/mol): -1577.434634236
Atomization energy at 298.15 K (kcal/mol): -1585.365092978
Atomization enthalpy at 298.15 K (kcal/mol): -1594.255012981
Atomization free energy at 298.15 K (kcal/mol): -1469.732127021