Molecule SMILES: CC1CCN(C1)C=O
Rotational constants A, B, C (GHz): 5.38499, 1.22411, 1.04193
Dipole moment mu (Debye): 4.3265
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1139.3589
Zero-point vibrational energy (Hartree): 0.166887
Internal energy at 0 K (Hartree): -365.109258
Internal energy at 298.15 K (Hartree): -365.101093
Enthalpy at 298.15 K (Hartree): -365.100149
Free energy at 298.15 K (Hartree): -365.142257
Heat capacity at 298.15 K (cal/mol K): 29.733
Atomization energy at 0 K (kcal/mol): -1805.458227147
Atomization energy at 298.15 K (kcal/mol): -1817.220883352
Atomization enthalpy at 298.15 K (kcal/mol): -1827.890418879
Atomization free energy at 298.15 K (kcal/mol): -1679.044029061