Molecule SMILES: C1CC12CC(=O)N2C=O
Rotational constants A, B, C (GHz): 2.46641, 1.52648, 1.02742
Dipole moment mu (Debye): 5.8739
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1132.8207
Zero-point vibrational energy (Hartree): 0.123143
Internal energy at 0 K (Hartree): -437.907549
Internal energy at 298.15 K (Hartree): -437.899384
Enthalpy at 298.15 K (Hartree): -437.89844
Free energy at 298.15 K (Hartree): -437.940623
Heat capacity at 298.15 K (cal/mol K): 30.014
Atomization energy at 0 K (kcal/mol): -1639.045350383
Atomization energy at 298.15 K (kcal/mol): -1648.142348356
Atomization enthalpy at 298.15 K (kcal/mol): -1657.032268359
Atomization free energy at 298.15 K (kcal/mol): -1530.036996939