Molecule SMILES: CCCC1C(O)C2CN12
Rotational constants A, B, C (GHz): 2.93341, 1.00876, 0.87575
Dipole moment mu (Debye): 1.7717
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1437.6216
Zero-point vibrational energy (Hartree): 0.193737
Internal energy at 0 K (Hartree): -404.301998
Internal energy at 298.15 K (Hartree): -404.292405
Enthalpy at 298.15 K (Hartree): -404.291461
Free energy at 298.15 K (Hartree): -404.336933
Heat capacity at 298.15 K (cal/mol K): 35.744
Atomization energy at 0 K (kcal/mol): -2022.2136409451
Atomization energy at 298.15 K (kcal/mol): -2035.746500039
Atomization enthalpy at 298.15 K (kcal/mol): -2048.194396072
Atomization free energy at 298.15 K (kcal/mol): -1874.516220106