Molecule SMILES: CCC1(C)OC(=O)C1N
Rotational constants A, B, C (GHz): 2.29596, 1.25584, 1.14226
Dipole moment mu (Debye): 3.2667
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1224.3067
Zero-point vibrational energy (Hartree): 0.169761
Internal energy at 0 K (Hartree): -440.31857
Internal energy at 298.15 K (Hartree): -440.308692
Enthalpy at 298.15 K (Hartree): -440.307748
Free energy at 298.15 K (Hartree): -440.353176
Heat capacity at 298.15 K (cal/mol K): 36.331
Atomization energy at 0 K (kcal/mol): -1896.2794872441
Atomization energy at 298.15 K (kcal/mol): -1907.855773276
Atomization enthalpy at 298.15 K (kcal/mol): -1919.1176772991
Atomization free energy at 298.15 K (kcal/mol): -1761.490554044