Molecule SMILES: CC1=CC2C(C1)NC2=O
Rotational constants A, B, C (GHz): 3.38873, 1.2546, 1.07841
Dipole moment mu (Debye): 3.933
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1160.5318
Zero-point vibrational energy (Hartree): 0.148766
Internal energy at 0 K (Hartree): -401.993812
Internal energy at 298.15 K (Hartree): -401.985826
Enthalpy at 298.15 K (Hartree): -401.984882
Free energy at 298.15 K (Hartree): -402.026425
Heat capacity at 298.15 K (cal/mol K): 30.626
Atomization energy at 0 K (kcal/mol): -1829.5093920991
Atomization energy at 298.15 K (kcal/mol): -1840.49644718
Atomization enthalpy at 298.15 K (kcal/mol): -1850.572359193
Atomization free energy at 298.15 K (kcal/mol): -1707.0968189061