Molecule SMILES: ON=C1COC(=N)C1
Rotational constants A, B, C (GHz): 6.22933, 1.30222, 1.09168
Dipole moment mu (Debye): 2.5911
Isotropic polarizability alpha (Bohr^3): 62.63
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1008.9265
Zero-point vibrational energy (Hartree): 0.107142
Internal energy at 0 K (Hartree): -415.835076
Internal energy at 298.15 K (Hartree): -415.827718
Enthalpy at 298.15 K (Hartree): -415.826774
Free energy at 298.15 K (Hartree): -415.867523
Heat capacity at 298.15 K (cal/mol K): 26.637
Atomization energy at 0 K (kcal/mol): -1348.81177023
Atomization energy at 298.15 K (kcal/mol): -1356.63680746
Atomization enthalpy at 298.15 K (kcal/mol): -1364.341362962
Atomization free energy at 298.15 K (kcal/mol): -1254.914461015