Molecule SMILES: OCC12CCC1N2
Rotational constants A, B, C (GHz): 5.69641, 1.98542, 1.77091
Dipole moment mu (Debye): 1.9189
Isotropic polarizability alpha (Bohr^3): 60.28
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 749.7127
Zero-point vibrational energy (Hartree): 0.137977
Internal energy at 0 K (Hartree): -325.729141
Internal energy at 298.15 K (Hartree): -325.722403
Enthalpy at 298.15 K (Hartree): -325.721459
Free energy at 298.15 K (Hartree): -325.759976
Heat capacity at 298.15 K (cal/mol K): 25.253
Atomization energy at 0 K (kcal/mol): -1471.1220594561
Atomization energy at 298.15 K (kcal/mol): -1481.113885263
Atomization enthalpy at 298.15 K (kcal/mol): -1490.005060284
Atomization free energy at 298.15 K (kcal/mol): -1365.848012071