Molecule SMILES: CC1C2C3CC3C(=O)N12
Rotational constants A, B, C (GHz): 2.20134, 1.95035, 1.51056
Dipole moment mu (Debye): 4.0222
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 965.7751
Zero-point vibrational energy (Hartree): 0.148971
Internal energy at 0 K (Hartree): -401.931965
Internal energy at 298.15 K (Hartree): -401.924357
Enthalpy at 298.15 K (Hartree): -401.923413
Free energy at 298.15 K (Hartree): -401.964037
Heat capacity at 298.15 K (cal/mol K): 29.743
Atomization energy at 0 K (kcal/mol): -1790.6998429761
Atomization energy at 298.15 K (kcal/mol): -1801.9240964591
Atomization enthalpy at 298.15 K (kcal/mol): -1812.000008472
Atomization free energy at 298.15 K (kcal/mol): -1667.9477874141