Molecule SMILES: CC1C2C(C)C(=O)N12
Rotational constants A, B, C (GHz): 2.57128, 2.1639, 1.77883
Dipole moment mu (Debye): 3.8431
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 853.7694
Zero-point vibrational energy (Hartree): 0.141486
Internal energy at 0 K (Hartree): -363.848505
Internal energy at 298.15 K (Hartree): -363.840615
Enthalpy at 298.15 K (Hartree): -363.839671
Free energy at 298.15 K (Hartree): -363.880504
Heat capacity at 298.15 K (cal/mol K): 29.213
Atomization energy at 0 K (kcal/mol): -1642.1759927841
Atomization energy at 298.15 K (kcal/mol): -1652.3341084761
Atomization enthalpy at 298.15 K (kcal/mol): -1661.817651993
Atomization free energy at 298.15 K (kcal/mol): -1528.50524747