Molecule SMILES: OC1C2CC1OC(=N)C2
Rotational constants A, B, C (GHz): 3.57645, 1.31004, 1.21566
Dipole moment mu (Debye): 2.7584
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1065.2745
Zero-point vibrational energy (Hartree): 0.1494
Internal energy at 0 K (Hartree): -439.082999
Internal energy at 298.15 K (Hartree): -439.075468
Enthalpy at 298.15 K (Hartree): -439.074524
Free energy at 298.15 K (Hartree): -439.11496
Heat capacity at 298.15 K (cal/mol K): 30.072
Atomization energy at 0 K (kcal/mol): -1748.799184519
Atomization energy at 298.15 K (kcal/mol): -1760.071128686
Atomization enthalpy at 298.15 K (kcal/mol): -1770.147040699
Atomization free energy at 298.15 K (kcal/mol): -1625.7214517861