Molecule SMILES: CC1NC1C1=CC=CO1
Rotational constants A, B, C (GHz): 3.77428, 1.14809, 1.01953
Dipole moment mu (Debye): 1.6608
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1214.046
Zero-point vibrational energy (Hartree): 0.148876
Internal energy at 0 K (Hartree): -401.952448
Internal energy at 298.15 K (Hartree): -401.944402
Enthalpy at 298.15 K (Hartree): -401.943458
Free energy at 298.15 K (Hartree): -401.985609
Heat capacity at 298.15 K (cal/mol K): 30.485
Atomization energy at 0 K (kcal/mol): -1803.553109823
Atomization energy at 298.15 K (kcal/mol): -1814.5025143641
Atomization enthalpy at 298.15 K (kcal/mol): -1824.578426377
Atomization free energy at 298.15 K (kcal/mol): -1681.484411562