Molecule SMILES: CCC1C(C=O)N1C
Rotational constants A, B, C (GHz): 2.54675, 1.7752, 1.40818
Dipole moment mu (Debye): 1.5051
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1000.4869
Zero-point vibrational energy (Hartree): 0.16362
Internal energy at 0 K (Hartree): -365.042698
Internal energy at 298.15 K (Hartree): -365.033663
Enthalpy at 298.15 K (Hartree): -365.032719
Free energy at 298.15 K (Hartree): -365.076276
Heat capacity at 298.15 K (cal/mol K): 32.383
Atomization energy at 0 K (kcal/mol): -1763.691228107
Atomization energy at 298.15 K (kcal/mol): -1774.9079514821
Atomization enthalpy at 298.15 K (kcal/mol): -1785.577487009
Atomization free energy at 298.15 K (kcal/mol): -1637.6403577321