Molecule SMILES: OCC12C=CC3CC1N23
Rotational constants A, B, C (GHz): 3.45631, 1.50529, 1.28138
Dipole moment mu (Debye): 2.4117
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1016.1576
Zero-point vibrational energy (Hartree): 0.149544
Internal energy at 0 K (Hartree): -401.901764
Internal energy at 298.15 K (Hartree): -401.894486
Enthalpy at 298.15 K (Hartree): -401.893542
Free energy at 298.15 K (Hartree): -401.933513
Heat capacity at 298.15 K (cal/mol K): 29.25
Atomization energy at 0 K (kcal/mol): -1771.7484436671
Atomization energy at 298.15 K (kcal/mol): -1783.1797751201
Atomization enthalpy at 298.15 K (kcal/mol): -1793.255687133
Atomization free energy at 298.15 K (kcal/mol): -1648.793702698