Molecule SMILES: CC1C2C(O)C(=O)N12
Rotational constants A, B, C (GHz): 2.60817, 2.26923, 1.85128
Dipole moment mu (Debye): 2.7227
Isotropic polarizability alpha (Bohr^3): 60.95
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 796.9507
Zero-point vibrational energy (Hartree): 0.117911
Internal energy at 0 K (Hartree): -399.771663
Internal energy at 298.15 K (Hartree): -399.764063
Enthalpy at 298.15 K (Hartree): -399.763119
Free energy at 298.15 K (Hartree): -399.803336
Heat capacity at 298.15 K (cal/mol K): 27.963
Atomization energy at 0 K (kcal/mol): -1457.6237133571
Atomization energy at 298.15 K (kcal/mol): -1466.1860736621
Atomization enthalpy at 298.15 K (kcal/mol): -1474.483625169
Atomization free energy at 298.15 K (kcal/mol): -1356.863338209