Molecule SMILES: C1CN1C(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 3.90007, 1.1216, 0.8932
Dipole moment mu (Debye): 5.299
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.1228
HOMO-LUMO gap (Hartree): 0.1573
Electronic spatial extent r2 (Bohr^2): 1208.5014
Zero-point vibrational energy (Hartree): 0.087634
Internal energy at 0 K (Hartree): -452.743894
Internal energy at 298.15 K (Hartree): -452.735339
Enthalpy at 298.15 K (Hartree): -452.734395
Free energy at 298.15 K (Hartree): -452.77827
Heat capacity at 298.15 K (cal/mol K): 28.913
Atomization energy at 0 K (kcal/mol): -1388.0888135581
Atomization energy at 298.15 K (kcal/mol): -1394.2747972801
Atomization enthalpy at 298.15 K (kcal/mol): -1401.385729268
Atomization free energy at 298.15 K (kcal/mol): -1299.6458125711