Molecule SMILES: CN=C(N)C(=O)C1CO1
Rotational constants A, B, C (GHz): 3.26086, 1.02559, 0.82788
Dipole moment mu (Debye): 3.1558
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1382.4907
Zero-point vibrational energy (Hartree): 0.134045
Internal energy at 0 K (Hartree): -455.136874
Internal energy at 298.15 K (Hartree): -455.127341
Enthalpy at 298.15 K (Hartree): -455.126397
Free energy at 298.15 K (Hartree): -455.171934
Heat capacity at 298.15 K (cal/mol K): 33.659
Atomization energy at 0 K (kcal/mol): -1634.00206055
Atomization energy at 298.15 K (kcal/mol): -1643.128551446
Atomization enthalpy at 298.15 K (kcal/mol): -1652.611467454
Atomization free energy at 298.15 K (kcal/mol): -1519.246352175