Molecule SMILES: CC1C2CC3(O)CC3N12
Rotational constants A, B, C (GHz): 3.18732, 1.38945, 1.28223
Dipole moment mu (Debye): 2.6476
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1075.5237
Zero-point vibrational energy (Hartree): 0.171799
Internal energy at 0 K (Hartree): -403.096618
Internal energy at 298.15 K (Hartree): -403.088589
Enthalpy at 298.15 K (Hartree): -403.087645
Free energy at 298.15 K (Hartree): -403.128543
Heat capacity at 298.15 K (cal/mol K): 32.764
Atomization energy at 0 K (kcal/mol): -1893.678462439
Atomization energy at 298.15 K (kcal/mol): -1906.4156401211
Atomization enthalpy at 298.15 K (kcal/mol): -1917.677544144
Atomization free energy at 298.15 K (kcal/mol): -1757.463201282