Molecule SMILES: CCCC1(CO)CN1C
Rotational constants A, B, C (GHz): 1.94299, 1.0921, 0.87124
Dipole moment mu (Debye): 1.9868
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1515.5507
Zero-point vibrational energy (Hartree): 0.215797
Internal energy at 0 K (Hartree): -405.519604
Internal energy at 298.15 K (Hartree): -405.50875
Enthalpy at 298.15 K (Hartree): -405.507806
Free energy at 298.15 K (Hartree): -405.555818
Heat capacity at 298.15 K (cal/mol K): 39.778
Atomization energy at 0 K (kcal/mol): -2158.4207444851
Atomization energy at 298.15 K (kcal/mol): -2172.9394202181
Atomization enthalpy at 298.15 K (kcal/mol): -2186.573308261
Atomization free energy at 298.15 K (kcal/mol): -1998.154945885