Molecule SMILES: OC1C2C3C4CC1C4N23
Rotational constants A, B, C (GHz): 2.84972, 2.06642, 1.64876
Dipole moment mu (Debye): 2.0867
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 867.8408
Zero-point vibrational energy (Hartree): 0.150918
Internal energy at 0 K (Hartree): -401.8896
Internal energy at 298.15 K (Hartree): -401.883191
Enthalpy at 298.15 K (Hartree): -401.882247
Free energy at 298.15 K (Hartree): -401.920019
Heat capacity at 298.15 K (cal/mol K): 27.192
Atomization energy at 0 K (kcal/mol): -1764.115424191
Atomization energy at 298.15 K (kcal/mol): -1776.092060965
Atomization enthalpy at 298.15 K (kcal/mol): -1786.167972978
Atomization free energy at 298.15 K (kcal/mol): -1640.3260962521