Molecule SMILES: CC1C2C3CC3(C=O)N12
Rotational constants A, B, C (GHz): 2.66862, 1.65302, 1.23723
Dipole moment mu (Debye): 2.7071
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1038.7707
Zero-point vibrational energy (Hartree): 0.146834
Internal energy at 0 K (Hartree): -401.894781
Internal energy at 298.15 K (Hartree): -401.886679
Enthalpy at 298.15 K (Hartree): -401.885735
Free energy at 298.15 K (Hartree): -401.927331
Heat capacity at 298.15 K (cal/mol K): 30.947
Atomization energy at 0 K (kcal/mol): -1767.3665483201
Atomization energy at 298.15 K (kcal/mol): -1778.2808123571
Atomization enthalpy at 298.15 K (kcal/mol): -1788.35672437
Atomization free energy at 298.15 K (kcal/mol): -1644.9144420601