Molecule SMILES: CC1(C)CC2C(=O)CN12
Rotational constants A, B, C (GHz): 3.30762, 1.24841, 1.17652
Dipole moment mu (Debye): 2.3379
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1145.3037
Zero-point vibrational energy (Hartree): 0.169359
Internal energy at 0 K (Hartree): -403.127948
Internal energy at 298.15 K (Hartree): -403.119243
Enthalpy at 298.15 K (Hartree): -403.118298
Free energy at 298.15 K (Hartree): -403.161384
Heat capacity at 298.15 K (cal/mol K): 33.813
Atomization energy at 0 K (kcal/mol): -1913.3383194091
Atomization energy at 298.15 K (kcal/mol): -1925.6513010071
Atomization enthalpy at 298.15 K (kcal/mol): -1936.912577521
Atomization free energy at 298.15 K (kcal/mol): -1778.0712243511