Molecule SMILES: CC1=C(C(=O)NC1)C
Rotational constants A, B, C (GHz): 3.08718, 2.01446, 1.24719
Dipole moment mu (Debye): 4.161
Isotropic polarizability alpha (Bohr^3): 72.41
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 964.6027
Zero-point vibrational energy (Hartree): 0.141633
Internal energy at 0 K (Hartree): -363.931514
Internal energy at 298.15 K (Hartree): -363.922795
Enthalpy at 298.15 K (Hartree): -363.921851
Free energy at 298.15 K (Hartree): -363.965647
Heat capacity at 298.15 K (cal/mol K): 30.398
Atomization energy at 0 K (kcal/mol): -1694.264887365
Atomization energy at 298.15 K (kcal/mol): -1703.9027980961
Atomization enthalpy at 298.15 K (kcal/mol): -1713.386341613
Atomization free energy at 298.15 K (kcal/mol): -1581.933246257