Molecule SMILES: c1coc2c1CCN2
Rotational constants A, B, C (GHz): 4.77697, 2.07493, 1.48168
Dipole moment mu (Debye): 1.5175
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.1758
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 812.4951
Zero-point vibrational energy (Hartree): 0.122559
Internal energy at 0 K (Hartree): -362.677774
Internal energy at 298.15 K (Hartree): -362.671658
Enthalpy at 298.15 K (Hartree): -362.670714
Free energy at 298.15 K (Hartree): -362.707919
Heat capacity at 298.15 K (cal/mol K): 23.979
Atomization energy at 0 K (kcal/mol): -1535.383373619
Atomization energy at 298.15 K (kcal/mol): -1544.877584789
Atomization enthalpy at 298.15 K (kcal/mol): -1553.175136296
Atomization free energy at 298.15 K (kcal/mol): -1433.9201883911