Molecule SMILES: C1C(CO1)NC(=N)C=O
Rotational constants A, B, C (GHz): 5.2263, 0.73688, 0.70147
Dipole moment mu (Debye): 2.4943
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0762
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1567.634
Zero-point vibrational energy (Hartree): 0.135104
Internal energy at 0 K (Hartree): -455.123642
Internal energy at 298.15 K (Hartree): -455.114506
Enthalpy at 298.15 K (Hartree): -455.113562
Free energy at 298.15 K (Hartree): -455.15993
Heat capacity at 298.15 K (cal/mol K): 31.48
Atomization energy at 0 K (kcal/mol): -1625.698861462
Atomization energy at 298.15 K (kcal/mol): -1635.074473431
Atomization enthalpy at 298.15 K (kcal/mol): -1644.557389439
Atomization free energy at 298.15 K (kcal/mol): -1511.713734139