Molecule SMILES: C1OC2C3CN4CC3C124
Rotational constants A, B, C (GHz): 3.36301, 1.86372, 1.71504
Dipole moment mu (Debye): 2.4701
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 862.0176
Zero-point vibrational energy (Hartree): 0.149939
Internal energy at 0 K (Hartree): -401.793592
Internal energy at 298.15 K (Hartree): -401.787428
Enthalpy at 298.15 K (Hartree): -401.786484
Free energy at 298.15 K (Hartree): -401.823682
Heat capacity at 298.15 K (cal/mol K): 26.64
Atomization energy at 0 K (kcal/mol): -1703.869540119
Atomization energy at 298.15 K (kcal/mol): -1715.9999165981
Atomization enthalpy at 298.15 K (kcal/mol): -1726.075828611
Atomization free energy at 298.15 K (kcal/mol): -1579.873761719