Molecule SMILES: COc1c(non1)CN
Rotational constants A, B, C (GHz): 2.06348, 1.67628, 0.96998
Dipole moment mu (Debye): 4.3388
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1184.7681
Zero-point vibrational energy (Hartree): 0.124264
Internal energy at 0 K (Hartree): -471.145526
Internal energy at 298.15 K (Hartree): -471.136738
Enthalpy at 298.15 K (Hartree): -471.135794
Free energy at 298.15 K (Hartree): -471.179643
Heat capacity at 298.15 K (cal/mol K): 30.832
Atomization energy at 0 K (kcal/mol): -1490.827097074
Atomization energy at 298.15 K (kcal/mol): -1499.531901922
Atomization enthalpy at 298.15 K (kcal/mol): -1508.421821925
Atomization free energy at 298.15 K (kcal/mol): -1381.857021679