Molecule SMILES: CC12C3CN1CCC2O3
Rotational constants A, B, C (GHz): 2.17168, 1.93914, 1.85273
Dipole moment mu (Debye): 0.8538
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 940.8958
Zero-point vibrational energy (Hartree): 0.172876
Internal energy at 0 K (Hartree): -403.119151
Internal energy at 298.15 K (Hartree): -403.111674
Enthalpy at 298.15 K (Hartree): -403.11073
Free energy at 298.15 K (Hartree): -403.150875
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1907.818122736
Atomization energy at 298.15 K (kcal/mol): -1920.9016853861
Atomization enthalpy at 298.15 K (kcal/mol): -1932.163589409
Atomization free energy at 298.15 K (kcal/mol): -1771.47673227