Molecule SMILES: CCC(O)C1(C)NC1C
Rotational constants A, B, C (GHz): 2.29742, 1.06223, 0.98151
Dipole moment mu (Debye): 2.1328
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1431.0472
Zero-point vibrational energy (Hartree): 0.21496
Internal energy at 0 K (Hartree): -405.533948
Internal energy at 298.15 K (Hartree): -405.52271
Enthalpy at 298.15 K (Hartree): -405.521766
Free energy at 298.15 K (Hartree): -405.570319
Heat capacity at 298.15 K (cal/mol K): 41.245
Atomization energy at 0 K (kcal/mol): -2167.4217335811
Atomization energy at 298.15 K (kcal/mol): -2181.6994458581
Atomization enthalpy at 298.15 K (kcal/mol): -2195.333333901
Atomization free energy at 298.15 K (kcal/mol): -2007.254453894