Molecule SMILES: CN1C2C=CC3OC3C12
Rotational constants A, B, C (GHz): 2.53108, 1.8972, 1.56323
Dipole moment mu (Debye): 1.8243
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 932.7852
Zero-point vibrational energy (Hartree): 0.149063
Internal energy at 0 K (Hartree): -401.900781
Internal energy at 298.15 K (Hartree): -401.893442
Enthalpy at 298.15 K (Hartree): -401.892498
Free energy at 298.15 K (Hartree): -401.932227
Heat capacity at 298.15 K (cal/mol K): 29.353
Atomization energy at 0 K (kcal/mol): -1771.13160232
Atomization energy at 298.15 K (kcal/mol): -1782.5246557241
Atomization enthalpy at 298.15 K (kcal/mol): -1792.600567737
Atomization free energy at 298.15 K (kcal/mol): -1647.986726124