Molecule SMILES: C1C2N1CC1=C2C=CO1
Rotational constants A, B, C (GHz): 4.07932, 1.5613, 1.23232
Dipole moment mu (Debye): 1.3011
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 977.37
Zero-point vibrational energy (Hartree): 0.127692
Internal energy at 0 K (Hartree): -400.739778
Internal energy at 298.15 K (Hartree): -400.73349
Enthalpy at 298.15 K (Hartree): -400.732546
Free energy at 298.15 K (Hartree): -400.770306
Heat capacity at 298.15 K (cal/mol K): 25.732
Atomization energy at 0 K (kcal/mol): -1670.443390707
Atomization energy at 298.15 K (kcal/mol): -1680.7188505821
Atomization enthalpy at 298.15 K (kcal/mol): -1689.608770585
Atomization free energy at 298.15 K (kcal/mol): -1560.093423021