Molecule SMILES: CC1CC2C=CC(=O)N12
Rotational constants A, B, C (GHz): 2.39306, 2.0069, 1.25135
Dipole moment mu (Debye): 4.1328
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1012.0679
Zero-point vibrational energy (Hartree): 0.149399
Internal energy at 0 K (Hartree): -401.977716
Internal energy at 298.15 K (Hartree): -401.970135
Enthalpy at 298.15 K (Hartree): -401.969191
Free energy at 298.15 K (Hartree): -402.009762
Heat capacity at 298.15 K (cal/mol K): 29.539
Atomization energy at 0 K (kcal/mol): -1819.4090072351
Atomization energy at 298.15 K (kcal/mol): -1830.6502034611
Atomization enthalpy at 298.15 K (kcal/mol): -1840.726115474
Atomization free energy at 298.15 K (kcal/mol): -1696.6406364391