Molecule SMILES: CC1C2CC(=O)N(C)C12
Rotational constants A, B, C (GHz): 2.37382, 1.5735, 1.31405
Dipole moment mu (Debye): 3.5705
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1085.2507
Zero-point vibrational energy (Hartree): 0.171755
Internal energy at 0 K (Hartree): -403.186592
Internal energy at 298.15 K (Hartree): -403.177804
Enthalpy at 298.15 K (Hartree): -403.17686
Free energy at 298.15 K (Hartree): -403.21998
Heat capacity at 298.15 K (cal/mol K): 32.992
Atomization energy at 0 K (kcal/mol): -1950.1379572051
Atomization energy at 298.15 K (kcal/mol): -1962.398855556
Atomization enthalpy at 298.15 K (kcal/mol): -1973.660759579
Atomization free energy at 298.15 K (kcal/mol): -1814.8407417151