Molecule SMILES: OCC12CCC=CC1N2
Rotational constants A, B, C (GHz): 3.31151, 1.26729, 1.06075
Dipole moment mu (Debye): 2.1358
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1176.967
Zero-point vibrational energy (Hartree): 0.173405
Internal energy at 0 K (Hartree): -403.136829
Internal energy at 298.15 K (Hartree): -403.128644
Enthalpy at 298.15 K (Hartree): -403.1277
Free energy at 298.15 K (Hartree): -403.169556
Heat capacity at 298.15 K (cal/mol K): 32.254
Atomization energy at 0 K (kcal/mol): -1918.911226838
Atomization energy at 298.15 K (kcal/mol): -1931.550513116
Atomization enthalpy at 298.15 K (kcal/mol): -1942.812417139
Atomization free energy at 298.15 K (kcal/mol): -1783.199227899