Molecule SMILES: CCC1C2CC(=O)N12
Rotational constants A, B, C (GHz): 3.19053, 1.87629, 1.46929
Dipole moment mu (Debye): 3.7877
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 909.5239
Zero-point vibrational energy (Hartree): 0.141863
Internal energy at 0 K (Hartree): -363.848004
Internal energy at 298.15 K (Hartree): -363.84036
Enthalpy at 298.15 K (Hartree): -363.839415
Free energy at 298.15 K (Hartree): -363.880282
Heat capacity at 298.15 K (cal/mol K): 28.459
Atomization energy at 0 K (kcal/mol): -1641.8616107751
Atomization energy at 298.15 K (kcal/mol): -1652.1740936811
Atomization enthalpy at 298.15 K (kcal/mol): -1661.657009689
Atomization free energy at 298.15 K (kcal/mol): -1528.3659404721