Molecule SMILES: OCC1CN1C1(C)CC1
Rotational constants A, B, C (GHz): 2.37596, 1.35487, 1.2515
Dipole moment mu (Debye): 0.6878
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1169.0152
Zero-point vibrational energy (Hartree): 0.193068
Internal energy at 0 K (Hartree): -404.290149
Internal energy at 298.15 K (Hartree): -404.280674
Enthalpy at 298.15 K (Hartree): -404.27973
Free energy at 298.15 K (Hartree): -404.323948
Heat capacity at 298.15 K (cal/mol K): 36.835
Atomization energy at 0 K (kcal/mol): -2014.778286804
Atomization energy at 298.15 K (kcal/mol): -2028.38519196
Atomization enthalpy at 298.15 K (kcal/mol): -2040.833087993
Atomization free energy at 298.15 K (kcal/mol): -1866.368015741