Molecule SMILES: CN1C2C=CC11COC21
Rotational constants A, B, C (GHz): 2.74465, 2.02327, 1.62211
Dipole moment mu (Debye): 1.1409
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 895.1879
Zero-point vibrational energy (Hartree): 0.147824
Internal energy at 0 K (Hartree): -401.81765
Internal energy at 298.15 K (Hartree): -401.810664
Enthalpy at 298.15 K (Hartree): -401.809719
Free energy at 298.15 K (Hartree): -401.848384
Heat capacity at 298.15 K (cal/mol K): 29.315
Atomization energy at 0 K (kcal/mol): -1718.9661516411
Atomization energy at 298.15 K (kcal/mol): -1730.580715722
Atomization enthalpy at 298.15 K (kcal/mol): -1740.656000226
Atomization free energy at 298.15 K (kcal/mol): -1595.374489037