Molecule SMILES: OCCC1C2C3CN2C13
Rotational constants A, B, C (GHz): 5.66544, 0.80509, 0.80042
Dipole moment mu (Debye): 1.388
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1483.1168
Zero-point vibrational energy (Hartree): 0.171248
Internal energy at 0 K (Hartree): -403.036794
Internal energy at 298.15 K (Hartree): -403.028538
Enthalpy at 298.15 K (Hartree): -403.027594
Free energy at 298.15 K (Hartree): -403.070275
Heat capacity at 298.15 K (cal/mol K): 31.371
Atomization energy at 0 K (kcal/mol): -1856.1383640231
Atomization energy at 298.15 K (kcal/mol): -1868.7330971621
Atomization enthalpy at 298.15 K (kcal/mol): -1879.995001185
Atomization free energy at 298.15 K (kcal/mol): -1720.89950687