Molecule SMILES: COc1ncc2n1CC2
Rotational constants A, B, C (GHz): 3.91843, 1.29657, 0.99258
Dipole moment mu (Debye): 2.5514
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1177.3723
Zero-point vibrational energy (Hartree): 0.13793
Internal energy at 0 K (Hartree): -418.001781
Internal energy at 298.15 K (Hartree): -417.993771
Enthalpy at 298.15 K (Hartree): -417.992827
Free energy at 298.15 K (Hartree): -418.035004
Heat capacity at 298.15 K (cal/mol K): 28.92
Atomization energy at 0 K (kcal/mol): -1685.905839976
Atomization energy at 298.15 K (kcal/mol): -1695.988654588
Atomization enthalpy at 298.15 K (kcal/mol): -1705.471570596
Atomization free energy at 298.15 K (kcal/mol): -1570.25342124