Molecule SMILES: O=CCCC1CC2CN12
Rotational constants A, B, C (GHz): 4.81579, 0.7396, 0.6976
Dipole moment mu (Debye): 3.4725
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1615.6883
Zero-point vibrational energy (Hartree): 0.170331
Internal energy at 0 K (Hartree): -403.108845
Internal energy at 298.15 K (Hartree): -403.099962
Enthalpy at 298.15 K (Hartree): -403.099018
Free energy at 298.15 K (Hartree): -403.143755
Heat capacity at 298.15 K (cal/mol K): 32.433
Atomization energy at 0 K (kcal/mol): -1901.351014982
Atomization energy at 298.15 K (kcal/mol): -1913.552299978
Atomization enthalpy at 298.15 K (kcal/mol): -1924.814204001
Atomization free energy at 298.15 K (kcal/mol): -1767.00886819