Molecule SMILES: CC(CO)N=C(N)C=O
Rotational constants A, B, C (GHz): 2.41026, 1.03027, 0.80888
Dipole moment mu (Debye): 5.7441
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.069
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 1443.7506
Zero-point vibrational energy (Hartree): 0.156599
Internal energy at 0 K (Hartree): -456.347131
Internal energy at 298.15 K (Hartree): -456.336693
Enthalpy at 298.15 K (Hartree): -456.335749
Free energy at 298.15 K (Hartree): -456.383012
Heat capacity at 298.15 K (cal/mol K): 37.19
Atomization energy at 0 K (kcal/mol): -1765.597600449
Atomization energy at 298.15 K (kcal/mol): -1775.933301188
Atomization enthalpy at 298.15 K (kcal/mol): -1786.602209206
Atomization free energy at 298.15 K (kcal/mol): -1637.9861151911