Molecule SMILES: CC1=CC2NC2C1CO
Rotational constants A, B, C (GHz): 2.54069, 1.49335, 1.04571
Dipole moment mu (Debye): 1.2815
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1175.8451
Zero-point vibrational energy (Hartree): 0.171513
Internal energy at 0 K (Hartree): -403.127247
Internal energy at 298.15 K (Hartree): -403.11844
Enthalpy at 298.15 K (Hartree): -403.117496
Free energy at 298.15 K (Hartree): -403.160554
Heat capacity at 298.15 K (cal/mol K): 33.632
Atomization energy at 0 K (kcal/mol): -1912.8984356
Atomization energy at 298.15 K (kcal/mol): -1925.1474112801
Atomization enthalpy at 298.15 K (kcal/mol): -1936.409315303
Atomization free energy at 298.15 K (kcal/mol): -1777.550391881