Molecule SMILES: c1coc2c1NCC2
Rotational constants A, B, C (GHz): 4.76632, 2.06828, 1.47893
Dipole moment mu (Debye): 1.3702
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.1808
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 812.8873
Zero-point vibrational energy (Hartree): 0.122659
Internal energy at 0 K (Hartree): -362.674443
Internal energy at 298.15 K (Hartree): -362.668387
Enthalpy at 298.15 K (Hartree): -362.667443
Free energy at 298.15 K (Hartree): -362.704517
Heat capacity at 298.15 K (cal/mol K): 23.816
Atomization energy at 0 K (kcal/mol): -1533.29314114
Atomization energy at 298.15 K (kcal/mol): -1542.82500285
Atomization enthalpy at 298.15 K (kcal/mol): -1551.122554357
Atomization free energy at 298.15 K (kcal/mol): -1431.7854027731