Molecule SMILES: Cn1c(ccc1N)CO
Rotational constants A, B, C (GHz): 2.93526, 1.29117, 0.95705
Dipole moment mu (Debye): 2.0531
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.1808
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1235.6926
Zero-point vibrational energy (Hartree): 0.160413
Internal energy at 0 K (Hartree): -419.234045
Internal energy at 298.15 K (Hartree): -419.224714
Enthalpy at 298.15 K (Hartree): -419.22377
Free energy at 298.15 K (Hartree): -419.267837
Heat capacity at 298.15 K (cal/mol K): 34.815
Atomization energy at 0 K (kcal/mol): -1831.310970438
Atomization energy at 298.15 K (kcal/mol): -1842.341951149
Atomization enthalpy at 298.15 K (kcal/mol): -1853.010859167
Atomization free energy at 298.15 K (kcal/mol): -1702.644642551