Molecule SMILES: CCC1CN(C)C1=O
Rotational constants A, B, C (GHz): 3.86844, 1.41647, 1.12348
Dipole moment mu (Debye): 3.4158
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1113.1365
Zero-point vibrational energy (Hartree): 0.165135
Internal energy at 0 K (Hartree): -365.09517
Internal energy at 298.15 K (Hartree): -365.086204
Enthalpy at 298.15 K (Hartree): -365.08526
Free energy at 298.15 K (Hartree): -365.128966
Heat capacity at 298.15 K (cal/mol K): 31.485
Atomization energy at 0 K (kcal/mol): -1796.617880355
Atomization energy at 298.15 K (kcal/mol): -1807.8779018511
Atomization enthalpy at 298.15 K (kcal/mol): -1818.547437378
Atomization free energy at 298.15 K (kcal/mol): -1670.703806942