Molecule SMILES: CC1(C)CC2CC(=O)N12
Rotational constants A, B, C (GHz): 2.62104, 1.58756, 1.24261
Dipole moment mu (Debye): 3.5327
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1085.9715
Zero-point vibrational energy (Hartree): 0.170132
Internal energy at 0 K (Hartree): -403.152657
Internal energy at 298.15 K (Hartree): -403.144048
Enthalpy at 298.15 K (Hartree): -403.143103
Free energy at 298.15 K (Hartree): -403.18547
Heat capacity at 298.15 K (cal/mol K): 33.561
Atomization energy at 0 K (kcal/mol): -1928.8434392901
Atomization energy at 298.15 K (kcal/mol): -1941.2166617521
Atomization enthalpy at 298.15 K (kcal/mol): -1952.477938266
Atomization free energy at 298.15 K (kcal/mol): -1793.1854061251