Molecule SMILES: CCC1(CC1O)N1CC1
Rotational constants A, B, C (GHz): 2.08739, 1.39697, 1.06039
Dipole moment mu (Debye): 0.5287
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1259.8963
Zero-point vibrational energy (Hartree): 0.192579
Internal energy at 0 K (Hartree): -404.29189
Internal energy at 298.15 K (Hartree): -404.282117
Enthalpy at 298.15 K (Hartree): -404.281172
Free energy at 298.15 K (Hartree): -404.326206
Heat capacity at 298.15 K (cal/mol K): 37.246
Atomization energy at 0 K (kcal/mol): -2015.8707799731
Atomization energy at 298.15 K (kcal/mol): -2029.2906874471
Atomization enthalpy at 298.15 K (kcal/mol): -2041.7379559711
Atomization free energy at 298.15 K (kcal/mol): -1867.7849310631