Molecule SMILES: OC12CCC1C2OC=N
Rotational constants A, B, C (GHz): 3.3705, 1.07157, 0.95831
Dipole moment mu (Debye): 2.1399
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1264.8933
Zero-point vibrational energy (Hartree): 0.146622
Internal energy at 0 K (Hartree): -439.041883
Internal energy at 298.15 K (Hartree): -439.033074
Enthalpy at 298.15 K (Hartree): -439.03213
Free energy at 298.15 K (Hartree): -439.075901
Heat capacity at 298.15 K (cal/mol K): 32.438
Atomization energy at 0 K (kcal/mol): -1722.9985244751
Atomization energy at 298.15 K (kcal/mol): -1733.4685121401
Atomization enthalpy at 298.15 K (kcal/mol): -1743.544424153
Atomization free energy at 298.15 K (kcal/mol): -1601.211577755