Molecule SMILES: OCC1CN1
Rotational constants A, B, C (GHz): 13.52261, 3.29848, 2.97514
Dipole moment mu (Debye): 2.9395
Isotropic polarizability alpha (Bohr^3): 42.64
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 445.0397
Zero-point vibrational energy (Hartree): 0.103108
Internal energy at 0 K (Hartree): -248.364357
Internal energy at 298.15 K (Hartree): -248.358808
Enthalpy at 298.15 K (Hartree): -248.357864
Free energy at 298.15 K (Hartree): -248.392932
Heat capacity at 298.15 K (cal/mol K): 19.038
Atomization energy at 0 K (kcal/mol): -1050.25553821
Atomization energy at 298.15 K (kcal/mol): -1057.438006224
Atomization enthalpy at 298.15 K (kcal/mol): -1063.958452243
Atomization free energy at 298.15 K (kcal/mol): -975.188519067