Molecule SMILES: CCCC1OCC2NC12
Rotational constants A, B, C (GHz): 3.89795, 0.9135, 0.82187
Dipole moment mu (Debye): 2.6922
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1498.6377
Zero-point vibrational energy (Hartree): 0.195212
Internal energy at 0 K (Hartree): -404.333166
Internal energy at 298.15 K (Hartree): -404.324192
Enthalpy at 298.15 K (Hartree): -404.323248
Free energy at 298.15 K (Hartree): -404.367341
Heat capacity at 298.15 K (cal/mol K): 33.864
Atomization energy at 0 K (kcal/mol): -2041.7718414571
Atomization energy at 298.15 K (kcal/mol): -2055.693128622
Atomization enthalpy at 298.15 K (kcal/mol): -2068.141024655
Atomization free energy at 298.15 K (kcal/mol): -1893.597513778