Molecule SMILES: CC1NCCC=CC1=O
Rotational constants A, B, C (GHz): 2.40566, 1.53658, 1.01581
Dipole moment mu (Debye): 3.5913
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1201.8144
Zero-point vibrational energy (Hartree): 0.172419
Internal energy at 0 K (Hartree): -403.169419
Internal energy at 298.15 K (Hartree): -403.160821
Enthalpy at 298.15 K (Hartree): -403.159877
Free energy at 298.15 K (Hartree): -403.203072
Heat capacity at 298.15 K (cal/mol K): 32.948
Atomization energy at 0 K (kcal/mol): -1939.361745148
Atomization energy at 298.15 K (kcal/mol): -1951.7418702091
Atomization enthalpy at 298.15 K (kcal/mol): -1963.003774232
Atomization free energy at 298.15 K (kcal/mol): -1804.2308195431