Molecule SMILES: CC1(CNC(=O)CO1)C
Rotational constants A, B, C (GHz): 3.20117, 1.23386, 1.12338
Dipole moment mu (Debye): 3.7995
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1170.7106
Zero-point vibrational energy (Hartree): 0.170963
Internal energy at 0 K (Hartree): -440.33074
Internal energy at 298.15 K (Hartree): -440.321714
Enthalpy at 298.15 K (Hartree): -440.32077
Free energy at 298.15 K (Hartree): -440.364024
Heat capacity at 298.15 K (cal/mol K): 34.639
Atomization energy at 0 K (kcal/mol): -1903.9162717741
Atomization energy at 298.15 K (kcal/mol): -1916.027195474
Atomization enthalpy at 298.15 K (kcal/mol): -1927.289099497
Atomization free energy at 298.15 K (kcal/mol): -1768.297771676