Molecule SMILES: CC1C2C3C(CC2=O)N13
Rotational constants A, B, C (GHz): 2.46636, 1.89738, 1.49966
Dipole moment mu (Debye): 1.3518
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 946.3117
Zero-point vibrational energy (Hartree): 0.148791
Internal energy at 0 K (Hartree): -401.930297
Internal energy at 298.15 K (Hartree): -401.922944
Enthalpy at 298.15 K (Hartree): -401.921999
Free energy at 298.15 K (Hartree): -401.961936
Heat capacity at 298.15 K (cal/mol K): 29.282
Atomization energy at 0 K (kcal/mol): -1789.6531579641
Atomization energy at 298.15 K (kcal/mol): -1801.0374262421
Atomization enthalpy at 298.15 K (kcal/mol): -1811.112710746
Atomization free energy at 298.15 K (kcal/mol): -1666.6293910051