Molecule SMILES: CC(C)C1CNC(=O)O1
Rotational constants A, B, C (GHz): 3.02024, 1.10782, 1.00297
Dipole moment mu (Debye): 4.7909
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1282.6918
Zero-point vibrational energy (Hartree): 0.171679
Internal energy at 0 K (Hartree): -440.349762
Internal energy at 298.15 K (Hartree): -440.340633
Enthalpy at 298.15 K (Hartree): -440.339689
Free energy at 298.15 K (Hartree): -440.383963
Heat capacity at 298.15 K (cal/mol K): 33.819
Atomization energy at 0 K (kcal/mol): -1915.8527479721
Atomization energy at 298.15 K (kcal/mol): -1927.8990382451
Atomization enthalpy at 298.15 K (kcal/mol): -1939.1609422681
Atomization free energy at 298.15 K (kcal/mol): -1780.809673627