Molecule SMILES: COCC12CCCC1N2
Rotational constants A, B, C (GHz): 3.96047, 0.95516, 0.86646
Dipole moment mu (Debye): 1.6329
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1438.0177
Zero-point vibrational energy (Hartree): 0.195596
Internal energy at 0 K (Hartree): -404.330457
Internal energy at 298.15 K (Hartree): -404.321482
Enthalpy at 298.15 K (Hartree): -404.320538
Free energy at 298.15 K (Hartree): -404.364438
Heat capacity at 298.15 K (cal/mol K): 33.879
Atomization energy at 0 K (kcal/mol): -2040.0719195761
Atomization energy at 298.15 K (kcal/mol): -2053.992579232
Atomization enthalpy at 298.15 K (kcal/mol): -2066.440475265
Atomization free energy at 298.15 K (kcal/mol): -1891.775855151