Molecule SMILES: OCC1C2C3CCC1N23
Rotational constants A, B, C (GHz): 2.94647, 1.35654, 1.25888
Dipole moment mu (Debye): 1.6362
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1093.3375
Zero-point vibrational energy (Hartree): 0.173752
Internal energy at 0 K (Hartree): -403.109439
Internal energy at 298.15 K (Hartree): -403.10169
Enthalpy at 298.15 K (Hartree): -403.100746
Free energy at 298.15 K (Hartree): -403.141864
Heat capacity at 298.15 K (cal/mol K): 30.543
Atomization energy at 0 K (kcal/mol): -1901.7237553281
Atomization energy at 298.15 K (kcal/mol): -1914.6366355301
Atomization enthalpy at 298.15 K (kcal/mol): -1925.898539553
Atomization free energy at 298.15 K (kcal/mol): -1765.822248671