Molecule SMILES: CC1=CC(=O)C2(N1)CC2
Rotational constants A, B, C (GHz): 2.9316, 1.43097, 1.04872
Dipole moment mu (Debye): 5.0189
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.1874
Electronic spatial extent r2 (Bohr^2): 1160.854
Zero-point vibrational energy (Hartree): 0.14769
Internal energy at 0 K (Hartree): -401.984031
Internal energy at 298.15 K (Hartree): -401.975616
Enthalpy at 298.15 K (Hartree): -401.974672
Free energy at 298.15 K (Hartree): -402.01692
Heat capacity at 298.15 K (cal/mol K): 32.161
Atomization energy at 0 K (kcal/mol): -1823.3717265701
Atomization energy at 298.15 K (kcal/mol): -1834.08958029
Atomization enthalpy at 298.15 K (kcal/mol): -1844.165492303
Atomization free energy at 298.15 K (kcal/mol): -1701.1323458611