Molecule SMILES: CC1C2C3C(CO)C1N23
Rotational constants A, B, C (GHz): 2.64105, 1.36933, 1.08088
Dipole moment mu (Debye): 1.8672
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1177.4166
Zero-point vibrational energy (Hartree): 0.171513
Internal energy at 0 K (Hartree): -403.07841
Internal energy at 298.15 K (Hartree): -403.069839
Enthalpy at 298.15 K (Hartree): -403.068895
Free energy at 298.15 K (Hartree): -403.112016
Heat capacity at 298.15 K (cal/mol K): 32.426
Atomization energy at 0 K (kcal/mol): -1882.2527785671
Atomization energy at 298.15 K (kcal/mol): -1894.6498463711
Atomization enthalpy at 298.15 K (kcal/mol): -1905.911750394
Atomization free energy at 298.15 K (kcal/mol): -1747.0923600391