Molecule SMILES: CCC1(C)CN1CCO
Rotational constants A, B, C (GHz): 3.23068, 0.83039, 0.77491
Dipole moment mu (Debye): 2.1471
Isotropic polarizability alpha (Bohr^3): 86.87
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1624.8587
Zero-point vibrational energy (Hartree): 0.215437
Internal energy at 0 K (Hartree): -405.521461
Internal energy at 298.15 K (Hartree): -405.510562
Enthalpy at 298.15 K (Hartree): -405.509617
Free energy at 298.15 K (Hartree): -405.55813
Heat capacity at 298.15 K (cal/mol K): 39.963
Atomization energy at 0 K (kcal/mol): -2159.586028698
Atomization energy at 298.15 K (kcal/mol): -2174.0764665261
Atomization enthalpy at 298.15 K (kcal/mol): -2187.70972706
Atomization free energy at 298.15 K (kcal/mol): -1999.6057466931