Molecule SMILES: NC1=CC(=N)OC11CC1
Rotational constants A, B, C (GHz): 2.79756, 1.55164, 1.08571
Dipole moment mu (Debye): 5.9664
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1102.2856
Zero-point vibrational energy (Hartree): 0.136943
Internal energy at 0 K (Hartree): -418.019963
Internal energy at 298.15 K (Hartree): -418.01202
Enthalpy at 298.15 K (Hartree): -418.011076
Free energy at 298.15 K (Hartree): -418.052093
Heat capacity at 298.15 K (cal/mol K): 31.587
Atomization energy at 0 K (kcal/mol): -1697.315208614
Atomization energy at 298.15 K (kcal/mol): -1707.440066329
Atomization enthalpy at 298.15 K (kcal/mol): -1716.922982337
Atomization free energy at 298.15 K (kcal/mol): -1580.976922541