Molecule SMILES: CCCC1C2CN2C1=O
Rotational constants A, B, C (GHz): 3.19605, 1.00226, 0.85525
Dipole moment mu (Debye): 3.7201
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1419.6079
Zero-point vibrational energy (Hartree): 0.170423
Internal energy at 0 K (Hartree): -403.135425
Internal energy at 298.15 K (Hartree): -403.126379
Enthalpy at 298.15 K (Hartree): -403.125435
Free energy at 298.15 K (Hartree): -403.169872
Heat capacity at 298.15 K (cal/mol K): 33.257
Atomization energy at 0 K (kcal/mol): -1918.0302042021
Atomization energy at 298.15 K (kcal/mol): -1930.1292052311
Atomization enthalpy at 298.15 K (kcal/mol): -1941.391109254
Atomization free energy at 298.15 K (kcal/mol): -1783.3975207431