Molecule SMILES: CCOC1(CC1)C(=O)N
Rotational constants A, B, C (GHz): 2.44854, 1.23991, 0.94263
Dipole moment mu (Debye): 3.0043
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1312.1559
Zero-point vibrational energy (Hartree): 0.16938
Internal energy at 0 K (Hartree): -440.306034
Internal energy at 298.15 K (Hartree): -440.29619
Enthalpy at 298.15 K (Hartree): -440.295246
Free energy at 298.15 K (Hartree): -440.341007
Heat capacity at 298.15 K (cal/mol K): 36.496
Atomization energy at 0 K (kcal/mol): -1888.4130344201
Atomization energy at 298.15 K (kcal/mol): -1900.0106557581
Atomization enthalpy at 298.15 K (kcal/mol): -1911.272559781
Atomization free energy at 298.15 K (kcal/mol): -1753.8543970231