Molecule SMILES: CC1C2N=C(N)C(=O)C12
Rotational constants A, B, C (GHz): 2.5432, 1.57159, 1.34011
Dipole moment mu (Debye): 0.7528
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1722
Electronic spatial extent r2 (Bohr^2): 1026.7048
Zero-point vibrational energy (Hartree): 0.136903
Internal energy at 0 K (Hartree): -418.034816
Internal energy at 298.15 K (Hartree): -418.026635
Enthalpy at 298.15 K (Hartree): -418.025691
Free energy at 298.15 K (Hartree): -418.067223
Heat capacity at 298.15 K (cal/mol K): 31.537
Atomization energy at 0 K (kcal/mol): -1706.635599791
Atomization energy at 298.15 K (kcal/mol): -1716.611110364
Atomization enthalpy at 298.15 K (kcal/mol): -1726.094026372
Atomization free energy at 298.15 K (kcal/mol): -1590.471133711