Molecule SMILES: CC12CC1C(=O)C=C2N
Rotational constants A, B, C (GHz): 2.60766, 1.56121, 1.13687
Dipole moment mu (Debye): 5.9714
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1098.1015
Zero-point vibrational energy (Hartree): 0.148248
Internal energy at 0 K (Hartree): -401.984732
Internal energy at 298.15 K (Hartree): -401.976345
Enthalpy at 298.15 K (Hartree): -401.9754
Free energy at 298.15 K (Hartree): -402.017096
Heat capacity at 298.15 K (cal/mol K): 32.953
Atomization energy at 0 K (kcal/mol): -1823.8116103791
Atomization energy at 298.15 K (kcal/mol): -1834.547034351
Atomization enthalpy at 298.15 K (kcal/mol): -1844.622318855
Atomization free energy at 298.15 K (kcal/mol): -1701.242787445