Molecule SMILES: N=C1CC(=N)OCCO1
Rotational constants A, B, C (GHz): 2.31822, 1.68166, 1.07164
Dipole moment mu (Debye): 4.5866
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1101.641
Zero-point vibrational energy (Hartree): 0.137755
Internal energy at 0 K (Hartree): -455.155355
Internal energy at 298.15 K (Hartree): -455.147442
Enthalpy at 298.15 K (Hartree): -455.146498
Free energy at 298.15 K (Hartree): -455.188416
Heat capacity at 298.15 K (cal/mol K): 29.714
Atomization energy at 0 K (kcal/mol): -1645.599054379
Atomization energy at 298.15 K (kcal/mol): -1655.742109855
Atomization enthalpy at 298.15 K (kcal/mol): -1665.225025863
Atomization free energy at 298.15 K (kcal/mol): -1529.588955513