Molecule SMILES: C1N2CC3=CCOCC123
Rotational constants A, B, C (GHz): 3.29935, 1.64054, 1.22446
Dipole moment mu (Debye): 1.0678
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1017.6149
Zero-point vibrational energy (Hartree): 0.149809
Internal energy at 0 K (Hartree): -401.891803
Internal energy at 298.15 K (Hartree): -401.884779
Enthalpy at 298.15 K (Hartree): -401.883835
Free energy at 298.15 K (Hartree): -401.922957
Heat capacity at 298.15 K (cal/mol K): 28.475
Atomization energy at 0 K (kcal/mol): -1765.497826518
Atomization energy at 298.15 K (kcal/mol): -1777.088545257
Atomization enthalpy at 298.15 K (kcal/mol): -1787.16445727
Atomization free energy at 298.15 K (kcal/mol): -1642.169717694