Molecule SMILES: CCC12C3CN1CC2O3
Rotational constants A, B, C (GHz): 2.83826, 1.48657, 1.46855
Dipole moment mu (Debye): 1.0134
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1037.3465
Zero-point vibrational energy (Hartree): 0.171785
Internal energy at 0 K (Hartree): -403.082368
Internal energy at 298.15 K (Hartree): -403.074575
Enthalpy at 298.15 K (Hartree): -403.073631
Free energy at 298.15 K (Hartree): -403.114596
Heat capacity at 298.15 K (cal/mol K): 30.787
Atomization energy at 0 K (kcal/mol): -1884.736459189
Atomization energy at 298.15 K (kcal/mol): -1897.621728995
Atomization enthalpy at 298.15 K (kcal/mol): -1908.883633018
Atomization free energy at 298.15 K (kcal/mol): -1748.7113332591