Molecule SMILES: CCC1C(C)C(=O)N1C
Rotational constants A, B, C (GHz): 2.1183, 1.39654, 0.91366
Dipole moment mu (Debye): 3.7019
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1349.5743
Zero-point vibrational energy (Hartree): 0.192902
Internal energy at 0 K (Hartree): -404.385453
Internal energy at 298.15 K (Hartree): -404.374998
Enthalpy at 298.15 K (Hartree): -404.374054
Free energy at 298.15 K (Hartree): -404.421085
Heat capacity at 298.15 K (cal/mol K): 37.271
Atomization energy at 0 K (kcal/mol): -2074.5824045401
Atomization energy at 298.15 K (kcal/mol): -2087.5743508761
Atomization enthalpy at 298.15 K (kcal/mol): -2100.022246909
Atomization free energy at 298.15 K (kcal/mol): -1927.3223574741