Molecule SMILES: C1OC1C1=CC=CN1
Rotational constants A, B, C (GHz): 6.14253, 1.398, 1.23048
Dipole moment mu (Debye): 2.9397
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 960.939
Zero-point vibrational energy (Hartree): 0.120579
Internal energy at 0 K (Hartree): -362.671149
Internal energy at 298.15 K (Hartree): -362.664319
Enthalpy at 298.15 K (Hartree): -362.663375
Free energy at 298.15 K (Hartree): -362.702821
Heat capacity at 298.15 K (cal/mol K): 25.555
Atomization energy at 0 K (kcal/mol): -1531.2261264941
Atomization energy at 298.15 K (kcal/mol): -1540.272296238
Atomization enthalpy at 298.15 K (kcal/mol): -1548.569847745
Atomization free energy at 298.15 K (kcal/mol): -1430.721147509