Molecule SMILES: COC1CC1OC=N
Rotational constants A, B, C (GHz): 3.59319, 1.32335, 1.0652
Dipole moment mu (Debye): 3.0808
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1122.2078
Zero-point vibrational energy (Hartree): 0.140301
Internal energy at 0 K (Hartree): -400.956618
Internal energy at 298.15 K (Hartree): -400.947935
Enthalpy at 298.15 K (Hartree): -400.946991
Free energy at 298.15 K (Hartree): -400.990626
Heat capacity at 298.15 K (cal/mol K): 30.212
Atomization energy at 0 K (kcal/mol): -1573.3420205381
Atomization energy at 298.15 K (kcal/mol): -1583.001894084
Atomization enthalpy at 298.15 K (kcal/mol): -1592.485437601
Atomization free energy at 298.15 K (kcal/mol): -1460.6759171331