Molecule SMILES: CC(=O)C1(CN1)C1CC1
Rotational constants A, B, C (GHz): 2.64755, 1.34641, 1.05655
Dipole moment mu (Debye): 2.4568
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1209.8845
Zero-point vibrational energy (Hartree): 0.169832
Internal energy at 0 K (Hartree): -403.128036
Internal energy at 298.15 K (Hartree): -403.11881
Enthalpy at 298.15 K (Hartree): -403.117866
Free energy at 298.15 K (Hartree): -403.162335
Heat capacity at 298.15 K (cal/mol K): 34.567
Atomization energy at 0 K (kcal/mol): -1913.3935402011
Atomization energy at 298.15 K (kcal/mol): -1925.37958961
Atomization enthalpy at 298.15 K (kcal/mol): -1936.641493633
Atomization free energy at 298.15 K (kcal/mol): -1778.66798541