Molecule SMILES: c1c2c(co1)NCCC2
Rotational constants A, B, C (GHz): 3.43344, 1.50431, 1.08904
Dipole moment mu (Debye): 2.0281
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1086.3061
Zero-point vibrational energy (Hartree): 0.151604
Internal energy at 0 K (Hartree): -401.981552
Internal energy at 298.15 K (Hartree): -401.974382
Enthalpy at 298.15 K (Hartree): -401.973438
Free energy at 298.15 K (Hartree): -402.013089
Heat capacity at 298.15 K (cal/mol K): 28.889
Atomization energy at 0 K (kcal/mol): -1821.816131759
Atomization energy at 298.15 K (kcal/mol): -1833.315234184
Atomization enthalpy at 298.15 K (kcal/mol): -1843.391146197
Atomization free energy at 298.15 K (kcal/mol): -1698.728358882