Molecule SMILES: CC1C=C(C)NC1=O
Rotational constants A, B, C (GHz): 3.51048, 1.73037, 1.23782
Dipole moment mu (Debye): 3.5359
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 992.4449
Zero-point vibrational energy (Hartree): 0.141914
Internal energy at 0 K (Hartree): -363.924846
Internal energy at 298.15 K (Hartree): -363.916665
Enthalpy at 298.15 K (Hartree): -363.915721
Free energy at 298.15 K (Hartree): -363.957227
Heat capacity at 298.15 K (cal/mol K): 30.224
Atomization energy at 0 K (kcal/mol): -1690.0806573531
Atomization energy at 298.15 K (kcal/mol): -1700.0561679261
Atomization enthalpy at 298.15 K (kcal/mol): -1709.539711443
Atomization free energy at 298.15 K (kcal/mol): -1576.6496204771