Molecule SMILES: N=C1NC2CC1OC2=N
Rotational constants A, B, C (GHz): 3.13769, 1.52526, 1.50365
Dipole moment mu (Debye): 1.9703
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 941.7021
Zero-point vibrational energy (Hartree): 0.128341
Internal energy at 0 K (Hartree): -434.087296
Internal energy at 298.15 K (Hartree): -434.080668
Enthalpy at 298.15 K (Hartree): -434.079724
Free energy at 298.15 K (Hartree): -434.118222
Heat capacity at 298.15 K (cal/mol K): 27.021
Atomization energy at 0 K (kcal/mol): -1590.963100767
Atomization energy at 298.15 K (kcal/mol): -1601.023952564
Atomization enthalpy at 298.15 K (kcal/mol): -1609.913872567
Atomization free energy at 298.15 K (kcal/mol): -1480.246667825