Molecule SMILES: CC12CC(=O)NC1CO2
Rotational constants A, B, C (GHz): 2.93909, 1.45833, 1.21857
Dipole moment mu (Debye): 3.7811
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1063.6552
Zero-point vibrational energy (Hartree): 0.148368
Internal energy at 0 K (Hartree): -439.122725
Internal energy at 298.15 K (Hartree): -439.114727
Enthalpy at 298.15 K (Hartree): -439.113783
Free energy at 298.15 K (Hartree): -439.155396
Heat capacity at 298.15 K (cal/mol K): 30.789
Atomization energy at 0 K (kcal/mol): -1773.727607053
Atomization energy at 298.15 K (kcal/mol): -1784.7065045171
Atomization enthalpy at 298.15 K (kcal/mol): -1794.7824165301
Atomization free energy at 298.15 K (kcal/mol): -1651.09540571