Molecule SMILES: O=CC1NC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.37394, 1.52896, 1.12733
Dipole moment mu (Debye): 3.9369
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1090.0625
Zero-point vibrational energy (Hartree): 0.123179
Internal energy at 0 K (Hartree): -437.896025
Internal energy at 298.15 K (Hartree): -437.887689
Enthalpy at 298.15 K (Hartree): -437.886744
Free energy at 298.15 K (Hartree): -437.929402
Heat capacity at 298.15 K (cal/mol K): 30.327
Atomization energy at 0 K (kcal/mol): -1631.813936667
Atomization energy at 298.15 K (kcal/mol): -1640.803630601
Atomization enthalpy at 298.15 K (kcal/mol): -1649.692923095
Atomization free energy at 298.15 K (kcal/mol): -1522.99571845