Molecule SMILES: CCC1C2CC(=O)NC12
Rotational constants A, B, C (GHz): 2.6604, 1.26532, 1.10824
Dipole moment mu (Debye): 3.6332
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1204.5446
Zero-point vibrational energy (Hartree): 0.172378
Internal energy at 0 K (Hartree): -403.187327
Internal energy at 298.15 K (Hartree): -403.178797
Enthalpy at 298.15 K (Hartree): -403.177853
Free energy at 298.15 K (Hartree): -403.220933
Heat capacity at 298.15 K (cal/mol K): 32.644
Atomization energy at 0 K (kcal/mol): -1950.59917632
Atomization energy at 298.15 K (kcal/mol): -1963.0219719931
Atomization enthalpy at 298.15 K (kcal/mol): -1974.283876016
Atomization free energy at 298.15 K (kcal/mol): -1815.4387577921