Molecule SMILES: COC1C(=O)NC11CC1
Rotational constants A, B, C (GHz): 2.37744, 1.4861, 1.01523
Dipole moment mu (Debye): 2.7643
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1190.9871
Zero-point vibrational energy (Hartree): 0.146088
Internal energy at 0 K (Hartree): -439.071004
Internal energy at 298.15 K (Hartree): -439.061957
Enthalpy at 298.15 K (Hartree): -439.061013
Free energy at 298.15 K (Hartree): -439.105036
Heat capacity at 298.15 K (cal/mol K): 32.991
Atomization energy at 0 K (kcal/mol): -1741.2722140641
Atomization energy at 298.15 K (kcal/mol): -1751.5928545871
Atomization enthalpy at 298.15 K (kcal/mol): -1761.6687666
Atomization free energy at 298.15 K (kcal/mol): -1619.49405247