Molecule SMILES: CC1CN(C=O)C(=N)O1
Rotational constants A, B, C (GHz): 2.90405, 1.335, 1.04747
Dipole moment mu (Debye): 6.1342
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1155.5805
Zero-point vibrational energy (Hartree): 0.13632
Internal energy at 0 K (Hartree): -455.189295
Internal energy at 298.15 K (Hartree): -455.180805
Enthalpy at 298.15 K (Hartree): -455.179861
Free energy at 298.15 K (Hartree): -455.222977
Heat capacity at 298.15 K (cal/mol K): 30.724
Atomization energy at 0 K (kcal/mol): -1666.8967098391
Atomization energy at 298.15 K (kcal/mol): -1676.677692622
Atomization enthalpy at 298.15 K (kcal/mol): -1686.16060863
Atomization free energy at 298.15 K (kcal/mol): -1551.276294062