Molecule SMILES: C1N2CC=C3COCC123
Rotational constants A, B, C (GHz): 3.20178, 1.70125, 1.2876
Dipole moment mu (Debye): 1.6919
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 991.0553
Zero-point vibrational energy (Hartree): 0.150002
Internal energy at 0 K (Hartree): -401.917459
Internal energy at 298.15 K (Hartree): -401.910446
Enthalpy at 298.15 K (Hartree): -401.909501
Free energy at 298.15 K (Hartree): -401.948819
Heat capacity at 298.15 K (cal/mol K): 28.019
Atomization energy at 0 K (kcal/mol): -1781.597197422
Atomization energy at 298.15 K (kcal/mol): -1793.19481876
Atomization enthalpy at 298.15 K (kcal/mol): -1803.270103264
Atomization free energy at 298.15 K (kcal/mol): -1658.3983554521