Molecule SMILES: CCC(C)N1CC1
Rotational constants A, B, C (GHz): 3.33079, 2.29796, 1.47477
Dipole moment mu (Debye): 0.9629
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 892.5628
Zero-point vibrational energy (Hartree): 0.182447
Internal energy at 0 K (Hartree): -291.01782
Internal energy at 298.15 K (Hartree): -291.009529
Enthalpy at 298.15 K (Hartree): -291.008585
Free energy at 298.15 K (Hartree): -291.05003
Heat capacity at 298.15 K (cal/mol K): 30.72
Atomization energy at 0 K (kcal/mol): -1788.261343002
Atomization energy at 298.15 K (kcal/mol): -1800.833485817
Atomization enthalpy at 298.15 K (kcal/mol): -1812.096644858
Atomization free energy at 298.15 K (kcal/mol): -1657.36422062