Molecule SMILES: COc1cnnnn1
Rotational constants A, B, C (GHz): 5.62771, 1.68469, 1.30725
Dipole moment mu (Debye): 4.9722
Isotropic polarizability alpha (Bohr^3): 59.06
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0843
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 859.6829
Zero-point vibrational energy (Hartree): 0.083473
Internal energy at 0 K (Hartree): -410.782488
Internal energy at 298.15 K (Hartree): -410.775771
Enthalpy at 298.15 K (Hartree): -410.774827
Free energy at 298.15 K (Hartree): -410.813662
Heat capacity at 298.15 K (cal/mol K): 23.5
Atomization energy at 0 K (kcal/mol): -1155.279837013
Atomization energy at 298.15 K (kcal/mol): -1161.729374515
Atomization enthalpy at 298.15 K (kcal/mol): -1168.247938007
Atomization free energy at 298.15 K (kcal/mol): -1073.5944804471