Molecule SMILES: CC1=CC2NC2C1(C)O
Rotational constants A, B, C (GHz): 2.25095, 1.73049, 1.3267
Dipole moment mu (Debye): 0.3929
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1066.6692
Zero-point vibrational energy (Hartree): 0.169925
Internal energy at 0 K (Hartree): -403.135331
Internal energy at 298.15 K (Hartree): -403.12626
Enthalpy at 298.15 K (Hartree): -403.125316
Free energy at 298.15 K (Hartree): -403.168371
Heat capacity at 298.15 K (cal/mol K): 35.189
Atomization energy at 0 K (kcal/mol): -1917.971218356
Atomization energy at 298.15 K (kcal/mol): -1930.0545316601
Atomization enthalpy at 298.15 K (kcal/mol): -1941.316435683
Atomization free energy at 298.15 K (kcal/mol): -1782.455629734