Molecule SMILES: OC1C2C3C4C1CC2N34
Rotational constants A, B, C (GHz): 3.05574, 1.99283, 1.74614
Dipole moment mu (Debye): 0.2794
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 845.653
Zero-point vibrational energy (Hartree): 0.151698
Internal energy at 0 K (Hartree): -401.912025
Internal energy at 298.15 K (Hartree): -401.905977
Enthalpy at 298.15 K (Hartree): -401.905033
Free energy at 298.15 K (Hartree): -401.942023
Heat capacity at 298.15 K (cal/mol K): 26.474
Atomization energy at 0 K (kcal/mol): -1778.1873135161
Atomization energy at 298.15 K (kcal/mol): -1790.390481039
Atomization enthalpy at 298.15 K (kcal/mol): -1800.466393052
Atomization free energy at 298.15 K (kcal/mol): -1654.133804288