Molecule SMILES: C1COCCC1N2CC2
Rotational constants A, B, C (GHz): 3.74577, 1.04231, 0.87307
Dipole moment mu (Debye): 1.9196
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1366.8183
Zero-point vibrational energy (Hartree): 0.196354
Internal energy at 0 K (Hartree): -404.325917
Internal energy at 298.15 K (Hartree): -404.317644
Enthalpy at 298.15 K (Hartree): -404.3167
Free energy at 298.15 K (Hartree): -404.358808
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -2037.223028716
Atomization energy at 298.15 K (kcal/mol): -2051.58419969
Atomization enthalpy at 298.15 K (kcal/mol): -2064.032095723
Atomization free energy at 298.15 K (kcal/mol): -1888.242979481