Molecule SMILES: CC1(CCO)CC(=O)N1
Rotational constants A, B, C (GHz): 3.11261, 0.88514, 0.80022
Dipole moment mu (Debye): 4.4655
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1479.2644
Zero-point vibrational energy (Hartree): 0.169161
Internal energy at 0 K (Hartree): -440.307464
Internal energy at 298.15 K (Hartree): -440.297532
Enthalpy at 298.15 K (Hartree): -440.296587
Free energy at 298.15 K (Hartree): -440.342835
Heat capacity at 298.15 K (cal/mol K): 36.33
Atomization energy at 0 K (kcal/mol): -1889.3103722901
Atomization energy at 298.15 K (kcal/mol): -1900.852772836
Atomization enthalpy at 298.15 K (kcal/mol): -1912.11404935
Atomization free energy at 298.15 K (kcal/mol): -1755.001483475