Molecule SMILES: Cc1coc2c1NCC2
Rotational constants A, B, C (GHz): 3.0344, 1.55356, 1.0527
Dipole moment mu (Debye): 1.4506
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.1786
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1132.4485
Zero-point vibrational energy (Hartree): 0.150261
Internal energy at 0 K (Hartree): -401.96882
Internal energy at 298.15 K (Hartree): -401.961017
Enthalpy at 298.15 K (Hartree): -401.960073
Free energy at 298.15 K (Hartree): -402.001102
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1813.8266871711
Atomization energy at 298.15 K (kcal/mol): -1824.9285763991
Atomization enthalpy at 298.15 K (kcal/mol): -1835.004488412
Atomization free energy at 298.15 K (kcal/mol): -1691.206408499