Molecule SMILES: C1NC1C1=CC=CO1
Rotational constants A, B, C (GHz): 6.10144, 1.45864, 1.2846
Dipole moment mu (Debye): 1.7547
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 939.1387
Zero-point vibrational energy (Hartree): 0.120961
Internal energy at 0 K (Hartree): -362.659004
Internal energy at 298.15 K (Hartree): -362.652391
Enthalpy at 298.15 K (Hartree): -362.651447
Free energy at 298.15 K (Hartree): -362.690291
Heat capacity at 298.15 K (cal/mol K): 24.881
Atomization energy at 0 K (kcal/mol): -1523.605029689
Atomization energy at 298.15 K (kcal/mol): -1532.7873688861
Atomization enthalpy at 298.15 K (kcal/mol): -1541.084920393
Atomization free energy at 298.15 K (kcal/mol): -1422.858459739