Molecule SMILES: CCC12C3CN1CC23O
Rotational constants A, B, C (GHz): 2.48165, 1.54178, 1.23171
Dipole moment mu (Debye): 1.9478
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1114.271
Zero-point vibrational energy (Hartree): 0.170893
Internal energy at 0 K (Hartree): -403.072913
Internal energy at 298.15 K (Hartree): -403.064402
Enthalpy at 298.15 K (Hartree): -403.063458
Free energy at 298.15 K (Hartree): -403.105906
Heat capacity at 298.15 K (cal/mol K): 33.08
Atomization energy at 0 K (kcal/mol): -1878.8033615941
Atomization energy at 298.15 K (kcal/mol): -1891.238079938
Atomization enthalpy at 298.15 K (kcal/mol): -1902.499983961
Atomization free energy at 298.15 K (kcal/mol): -1743.2582800491