Molecule SMILES: OC1(COC1=N)C1CC1
Rotational constants A, B, C (GHz): 2.31571, 1.5089, 1.36344
Dipole moment mu (Debye): 1.8174
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1054.9435
Zero-point vibrational energy (Hartree): 0.147151
Internal energy at 0 K (Hartree): -439.063507
Internal energy at 298.15 K (Hartree): -439.054864
Enthalpy at 298.15 K (Hartree): -439.053919
Free energy at 298.15 K (Hartree): -439.096929
Heat capacity at 298.15 K (cal/mol K): 32.432
Atomization energy at 0 K (kcal/mol): -1736.5677790911
Atomization energy at 298.15 K (kcal/mol): -1747.14193325
Atomization enthalpy at 298.15 K (kcal/mol): -1757.217217754
Atomization free energy at 298.15 K (kcal/mol): -1614.406837007