Molecule SMILES: CC1C2CC(=O)NC12C
Rotational constants A, B, C (GHz): 2.33398, 1.51731, 1.25354
Dipole moment mu (Debye): 3.7766
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1117.185
Zero-point vibrational energy (Hartree): 0.171258
Internal energy at 0 K (Hartree): -403.194242
Internal energy at 298.15 K (Hartree): -403.185415
Enthalpy at 298.15 K (Hartree): -403.184471
Free energy at 298.15 K (Hartree): -403.227369
Heat capacity at 298.15 K (cal/mol K): 34.012
Atomization energy at 0 K (kcal/mol): -1954.938401055
Atomization energy at 298.15 K (kcal/mol): -1967.174826555
Atomization enthalpy at 298.15 K (kcal/mol): -1978.436730578
Atomization free energy at 298.15 K (kcal/mol): -1819.4774057161