Molecule SMILES: CN1CC2CC1(C)C2=O
Rotational constants A, B, C (GHz): 2.43105, 1.73026, 1.34729
Dipole moment mu (Debye): 3.1917
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1043.651
Zero-point vibrational energy (Hartree): 0.170745
Internal energy at 0 K (Hartree): -403.136868
Internal energy at 298.15 K (Hartree): -403.12834
Enthalpy at 298.15 K (Hartree): -403.127396
Free energy at 298.15 K (Hartree): -403.169473
Heat capacity at 298.15 K (cal/mol K): 33.167
Atomization energy at 0 K (kcal/mol): -1918.935699689
Atomization energy at 298.15 K (kcal/mol): -1931.35975038
Atomization enthalpy at 298.15 K (kcal/mol): -1942.621654403
Atomization free energy at 298.15 K (kcal/mol): -1783.147144652