Molecule SMILES: C1CC2(C1)C=CC(=O)N2
Rotational constants A, B, C (GHz): 4.28599, 1.14031, 1.05069
Dipole moment mu (Debye): 4.4378
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1173.1137
Zero-point vibrational energy (Hartree): 0.149263
Internal energy at 0 K (Hartree): -401.988974
Internal energy at 298.15 K (Hartree): -401.981213
Enthalpy at 298.15 K (Hartree): -401.980269
Free energy at 298.15 K (Hartree): -402.021458
Heat capacity at 298.15 K (cal/mol K): 30.299
Atomization energy at 0 K (kcal/mol): -1826.473503557
Atomization energy at 298.15 K (kcal/mol): -1837.601748163
Atomization enthalpy at 298.15 K (kcal/mol): -1847.677660176
Atomization free energy at 298.15 K (kcal/mol): -1703.979981703