Molecule SMILES: CCC1C(C)N1CC=O
Rotational constants A, B, C (GHz): 3.09777, 0.83137, 0.76445
Dipole moment mu (Debye): 3.1327
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1595.4039
Zero-point vibrational energy (Hartree): 0.191029
Internal energy at 0 K (Hartree): -404.328386
Internal energy at 298.15 K (Hartree): -404.317683
Enthalpy at 298.15 K (Hartree): -404.316738
Free energy at 298.15 K (Hartree): -404.365424
Heat capacity at 298.15 K (cal/mol K): 37.678
Atomization energy at 0 K (kcal/mol): -2038.7723484371
Atomization energy at 298.15 K (kcal/mol): -2051.6086725411
Atomization enthalpy at 298.15 K (kcal/mol): -2064.055941065
Atomization free energy at 298.15 K (kcal/mol): -1892.3945790251