Molecule SMILES: CC(O)(C1CC1)C(N)=O
Rotational constants A, B, C (GHz): 2.46441, 1.24714, 1.1813
Dipole moment mu (Debye): 2.4013
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1188.3123
Zero-point vibrational energy (Hartree): 0.169363
Internal energy at 0 K (Hartree): -440.30992
Internal energy at 298.15 K (Hartree): -440.300066
Enthalpy at 298.15 K (Hartree): -440.299122
Free energy at 298.15 K (Hartree): -440.344434
Heat capacity at 298.15 K (cal/mol K): 37.416
Atomization energy at 0 K (kcal/mol): -1890.8515343941
Atomization energy at 298.15 K (kcal/mol): -1902.4428806421
Atomization enthalpy at 298.15 K (kcal/mol): -1913.704784665
Atomization free energy at 298.15 K (kcal/mol): -1756.0048703661