Molecule SMILES: CC1C(=N)OCC11CO1
Rotational constants A, B, C (GHz): 2.7728, 1.45024, 1.16745
Dipole moment mu (Debye): 3.3538
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1095.781
Zero-point vibrational energy (Hartree): 0.147647
Internal energy at 0 K (Hartree): -439.084973
Internal energy at 298.15 K (Hartree): -439.076655
Enthalpy at 298.15 K (Hartree): -439.075711
Free energy at 298.15 K (Hartree): -439.118191
Heat capacity at 298.15 K (cal/mol K): 31.252
Atomization energy at 0 K (kcal/mol): -1750.037887285
Atomization energy at 298.15 K (kcal/mol): -1760.815981869
Atomization enthalpy at 298.15 K (kcal/mol): -1770.891893882
Atomization free energy at 298.15 K (kcal/mol): -1627.748933365