Molecule SMILES: c1[nH]c(=NCCO)on1
Rotational constants A, B, C (GHz): 5.75951, 0.79365, 0.71441
Dipole moment mu (Debye): 4.5577
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1509.1321
Zero-point vibrational energy (Hartree): 0.124539
Internal energy at 0 K (Hartree): -471.181503
Internal energy at 298.15 K (Hartree): -471.172968
Enthalpy at 298.15 K (Hartree): -471.172024
Free energy at 298.15 K (Hartree): -471.216297
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -1513.4029883671
Atomization energy at 298.15 K (kcal/mol): -1522.2665529921
Atomization enthalpy at 298.15 K (kcal/mol): -1531.1564729951
Atomization free energy at 298.15 K (kcal/mol): -1404.857736565