Molecule SMILES: CC1C2C=CCC(=O)N12
Rotational constants A, B, C (GHz): 2.24061, 1.99372, 1.36266
Dipole moment mu (Debye): 3.464
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 994.0374
Zero-point vibrational energy (Hartree): 0.148754
Internal energy at 0 K (Hartree): -401.968003
Internal energy at 298.15 K (Hartree): -401.960197
Enthalpy at 298.15 K (Hartree): -401.959253
Free energy at 298.15 K (Hartree): -402.000132
Heat capacity at 298.15 K (cal/mol K): 30.306
Atomization energy at 0 K (kcal/mol): -1813.3140123181
Atomization energy at 298.15 K (kcal/mol): -1824.4140190191
Atomization enthalpy at 298.15 K (kcal/mol): -1834.489931032
Atomization free energy at 298.15 K (kcal/mol): -1690.5977247691