Molecule SMILES: C1CC12CC(=O)NC=C2
Rotational constants A, B, C (GHz): 2.97959, 1.41029, 1.07327
Dipole moment mu (Debye): 3.0292
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1129.5855
Zero-point vibrational energy (Hartree): 0.149533
Internal energy at 0 K (Hartree): -401.989028
Internal energy at 298.15 K (Hartree): -401.981291
Enthalpy at 298.15 K (Hartree): -401.980347
Free energy at 298.15 K (Hartree): -402.021291
Heat capacity at 298.15 K (cal/mol K): 30.687
Atomization energy at 0 K (kcal/mol): -1826.5073890431
Atomization energy at 298.15 K (kcal/mol): -1837.6506938651
Atomization enthalpy at 298.15 K (kcal/mol): -1847.726605878
Atomization free energy at 298.15 K (kcal/mol): -1703.8751877001