Molecule SMILES: C1C2C3C4C1OCC2N34
Rotational constants A, B, C (GHz): 2.82879, 2.21675, 2.02106
Dipole moment mu (Debye): 2.1864
Isotropic polarizability alpha (Bohr^3): 72.0
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 802.5839
Zero-point vibrational energy (Hartree): 0.152481
Internal energy at 0 K (Hartree): -401.912989
Internal energy at 298.15 K (Hartree): -401.907269
Enthalpy at 298.15 K (Hartree): -401.906325
Free energy at 298.15 K (Hartree): -401.942682
Heat capacity at 298.15 K (cal/mol K): 25.113
Atomization energy at 0 K (kcal/mol): -1778.792232192
Atomization energy at 298.15 K (kcal/mol): -1791.2012226671
Atomization enthalpy at 298.15 K (kcal/mol): -1801.27713468
Atomization free energy at 298.15 K (kcal/mol): -1654.547332719