Molecule SMILES: N=COCC1CC(=N)O1
Rotational constants A, B, C (GHz): 3.80301, 0.889, 0.75896
Dipole moment mu (Debye): 2.2481
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1455.6172
Zero-point vibrational energy (Hartree): 0.135467
Internal energy at 0 K (Hartree): -455.135757
Internal energy at 298.15 K (Hartree): -455.126985
Enthalpy at 298.15 K (Hartree): -455.126041
Free energy at 298.15 K (Hartree): -455.170652
Heat capacity at 298.15 K (cal/mol K): 31.044
Atomization energy at 0 K (kcal/mol): -1633.3011329971
Atomization energy at 298.15 K (kcal/mol): -1642.9051582421
Atomization enthalpy at 298.15 K (kcal/mol): -1652.38807425
Atomization free energy at 298.15 K (kcal/mol): -1518.441885637