Molecule SMILES: CC1=NCC2NCC2O1
Rotational constants A, B, C (GHz): 2.96129, 1.53016, 1.19507
Dipole moment mu (Debye): 2.7104
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1088.5254
Zero-point vibrational energy (Hartree): 0.161186
Internal energy at 0 K (Hartree): -419.203234
Internal energy at 298.15 K (Hartree): -419.195204
Enthalpy at 298.15 K (Hartree): -419.19426
Free energy at 298.15 K (Hartree): -419.236099
Heat capacity at 298.15 K (cal/mol K): 30.52
Atomization energy at 0 K (kcal/mol): -1811.976790639
Atomization energy at 298.15 K (kcal/mol): -1823.824160559
Atomization enthalpy at 298.15 K (kcal/mol): -1834.493068577
Atomization free energy at 298.15 K (kcal/mol): -1682.7287619091