Molecule SMILES: N=C1CC(=N)OCO1
Rotational constants A, B, C (GHz): 3.68214, 1.95469, 1.3797
Dipole moment mu (Debye): 3.4489
Isotropic polarizability alpha (Bohr^3): 60.55
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 853.8581
Zero-point vibrational energy (Hartree): 0.109112
Internal energy at 0 K (Hartree): -415.880618
Internal energy at 298.15 K (Hartree): -415.873966
Enthalpy at 298.15 K (Hartree): -415.873021
Free energy at 298.15 K (Hartree): -415.91175
Heat capacity at 298.15 K (cal/mol K): 24.896
Atomization energy at 0 K (kcal/mol): -1377.389785108
Atomization energy at 298.15 K (kcal/mol): -1385.657843692
Atomization enthalpy at 298.15 K (kcal/mol): -1393.361771685
Atomization free energy at 298.15 K (kcal/mol): -1282.667301558