Molecule SMILES: CN1C2C=CC3OC2C13
Rotational constants A, B, C (GHz): 3.17895, 1.80208, 1.53079
Dipole moment mu (Debye): 1.1903
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 922.3208
Zero-point vibrational energy (Hartree): 0.149187
Internal energy at 0 K (Hartree): -401.877118
Internal energy at 298.15 K (Hartree): -401.870372
Enthalpy at 298.15 K (Hartree): -401.869428
Free energy at 298.15 K (Hartree): -401.90779
Heat capacity at 298.15 K (cal/mol K): 28.225
Atomization energy at 0 K (kcal/mol): -1756.282856853
Atomization energy at 298.15 K (kcal/mol): -1768.048023094
Atomization enthalpy at 298.15 K (kcal/mol): -1778.123935107
Atomization free energy at 298.15 K (kcal/mol): -1632.652288691