Molecule SMILES: O=CC12CC(C1)C(=O)N2
Rotational constants A, B, C (GHz): 4.01683, 1.22256, 1.11601
Dipole moment mu (Debye): 1.3744
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1076.3041
Zero-point vibrational energy (Hartree): 0.125096
Internal energy at 0 K (Hartree): -437.899191
Internal energy at 298.15 K (Hartree): -437.891787
Enthalpy at 298.15 K (Hartree): -437.890843
Free energy at 298.15 K (Hartree): -437.931354
Heat capacity at 298.15 K (cal/mol K): 28.44
Atomization energy at 0 K (kcal/mol): -1633.8006301611
Atomization energy at 298.15 K (kcal/mol): -1643.3751624831
Atomization enthalpy at 298.15 K (kcal/mol): -1652.265082486
Atomization free energy at 298.15 K (kcal/mol): -1524.220616018