Molecule SMILES: O=CC12CC(C1)NC2=O
Rotational constants A, B, C (GHz): 2.64302, 1.66861, 1.23298
Dipole moment mu (Debye): 4.4475
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1001.9745
Zero-point vibrational energy (Hartree): 0.125103
Internal energy at 0 K (Hartree): -437.90058
Internal energy at 298.15 K (Hartree): -437.89308
Enthalpy at 298.15 K (Hartree): -437.892136
Free energy at 298.15 K (Hartree): -437.932946
Heat capacity at 298.15 K (cal/mol K): 28.538
Atomization energy at 0 K (kcal/mol): -1634.6722401621
Atomization energy at 298.15 K (kcal/mol): -1644.1865316201
Atomization enthalpy at 298.15 K (kcal/mol): -1653.076451623
Atomization free energy at 298.15 K (kcal/mol): -1525.2196103461