Molecule SMILES: CC(=N)OC1CNC1=O
Rotational constants A, B, C (GHz): 3.22236, 1.14997, 0.90232
Dipole moment mu (Debye): 5.1018
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1277.5423
Zero-point vibrational energy (Hartree): 0.135199
Internal energy at 0 K (Hartree): -455.16724
Internal energy at 298.15 K (Hartree): -455.158188
Enthalpy at 298.15 K (Hartree): -455.157243
Free energy at 298.15 K (Hartree): -455.201796
Heat capacity at 298.15 K (cal/mol K): 32.091
Atomization energy at 0 K (kcal/mol): -1653.056998844
Atomization energy at 298.15 K (kcal/mol): -1662.485321569
Atomization enthalpy at 298.15 K (kcal/mol): -1671.967610068
Atomization free energy at 298.15 K (kcal/mol): -1537.985025933