Molecule SMILES: COC1C2C(=N)OC12C
Rotational constants A, B, C (GHz): 2.11938, 1.67641, 1.11241
Dipole moment mu (Debye): 2.9145
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1146.6015
Zero-point vibrational energy (Hartree): 0.145685
Internal energy at 0 K (Hartree): -439.047195
Internal energy at 298.15 K (Hartree): -439.038242
Enthalpy at 298.15 K (Hartree): -439.037297
Free energy at 298.15 K (Hartree): -439.080977
Heat capacity at 298.15 K (cal/mol K): 32.846
Atomization energy at 0 K (kcal/mol): -1726.331852283
Atomization energy at 298.15 K (kcal/mol): -1736.711478652
Atomization enthalpy at 298.15 K (kcal/mol): -1746.786763156
Atomization free energy at 298.15 K (kcal/mol): -1604.396813439