Molecule SMILES: CCC(O)C1(C)CN1
Rotational constants A, B, C (GHz): 3.38352, 1.42098, 1.15377
Dipole moment mu (Debye): 1.7455
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1125.3249
Zero-point vibrational energy (Hartree): 0.187322
Internal energy at 0 K (Hartree): -366.241398
Internal energy at 298.15 K (Hartree): -366.231793
Enthalpy at 298.15 K (Hartree): -366.230849
Free energy at 298.15 K (Hartree): -366.275478
Heat capacity at 298.15 K (cal/mol K): 35.433
Atomization energy at 0 K (kcal/mol): -1888.0346464931
Atomization energy at 298.15 K (kcal/mol): -1900.670795226
Atomization enthalpy at 298.15 K (kcal/mol): -1912.526322763
Atomization free energy at 298.15 K (kcal/mol): -1748.927823864