Molecule SMILES: CNC(=N)C(=O)C1CC1
Rotational constants A, B, C (GHz): 4.19652, 0.90487, 0.79487
Dipole moment mu (Debye): 1.3438
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 1479.6337
Zero-point vibrational energy (Hartree): 0.158829
Internal energy at 0 K (Hartree): -419.220546
Internal energy at 298.15 K (Hartree): -419.210756
Enthalpy at 298.15 K (Hartree): -419.209811
Free energy at 298.15 K (Hartree): -419.256451
Heat capacity at 298.15 K (cal/mol K): 34.703
Atomization energy at 0 K (kcal/mol): -1822.840226447
Atomization energy at 298.15 K (kcal/mol): -1833.583180527
Atomization enthalpy at 298.15 K (kcal/mol): -1844.251461036
Atomization free energy at 298.15 K (kcal/mol): -1695.499825077