Molecule SMILES: CC1C2CC3C(N13)C2=O
Rotational constants A, B, C (GHz): 2.98007, 1.63669, 1.49718
Dipole moment mu (Debye): 2.647
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 958.3526
Zero-point vibrational energy (Hartree): 0.150141
Internal energy at 0 K (Hartree): -401.962574
Internal energy at 298.15 K (Hartree): -401.95557
Enthalpy at 298.15 K (Hartree): -401.954626
Free energy at 298.15 K (Hartree): -401.993743
Heat capacity at 298.15 K (cal/mol K): 28.393
Atomization energy at 0 K (kcal/mol): -1809.9072659571
Atomization energy at 298.15 K (kcal/mol): -1821.5105348761
Atomization enthalpy at 298.15 K (kcal/mol): -1831.586446889
Atomization free energy at 298.15 K (kcal/mol): -1686.5885697681