Molecule SMILES: C1CC12C(=CC(=O)O2)N
Rotational constants A, B, C (GHz): 2.81614, 1.54957, 1.08712
Dipole moment mu (Debye): 6.7173
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1079.8173
Zero-point vibrational energy (Hartree): 0.124835
Internal energy at 0 K (Hartree): -437.928056
Internal energy at 298.15 K (Hartree): -437.920263
Enthalpy at 298.15 K (Hartree): -437.919319
Free energy at 298.15 K (Hartree): -437.960083
Heat capacity at 298.15 K (cal/mol K): 30.614
Atomization energy at 0 K (kcal/mol): -1651.9136774461
Atomization energy at 298.15 K (kcal/mol): -1661.244108767
Atomization enthalpy at 298.15 K (kcal/mol): -1670.13402877
Atomization free energy at 298.15 K (kcal/mol): -1542.248322079