Molecule SMILES: CC(CC1CO1)NC=O
Rotational constants A, B, C (GHz): 2.98297, 0.95747, 0.77808
Dipole moment mu (Debye): 4.6112
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1476.7508
Zero-point vibrational energy (Hartree): 0.169938
Internal energy at 0 K (Hartree): -440.293771
Internal energy at 298.15 K (Hartree): -440.284102
Enthalpy at 298.15 K (Hartree): -440.283158
Free energy at 298.15 K (Hartree): -440.32899
Heat capacity at 298.15 K (cal/mol K): 34.835
Atomization energy at 0 K (kcal/mol): -1880.7178915531
Atomization energy at 298.15 K (kcal/mol): -1892.4253269661
Atomization enthalpy at 298.15 K (kcal/mol): -1903.6872309891
Atomization free energy at 298.15 K (kcal/mol): -1746.31362137