Molecule SMILES: OCCC1C2C=CCN12
Rotational constants A, B, C (GHz): 3.31245, 0.97563, 0.94313
Dipole moment mu (Debye): 1.8704
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1342.2568
Zero-point vibrational energy (Hartree): 0.171664
Internal energy at 0 K (Hartree): -403.116448
Internal energy at 298.15 K (Hartree): -403.10783
Enthalpy at 298.15 K (Hartree): -403.106886
Free energy at 298.15 K (Hartree): -403.150479
Heat capacity at 298.15 K (cal/mol K): 32.464
Atomization energy at 0 K (kcal/mol): -1906.1219659091
Atomization energy at 298.15 K (kcal/mol): -1918.4895407901
Atomization enthalpy at 298.15 K (kcal/mol): -1929.751444813
Atomization free energy at 298.15 K (kcal/mol): -1771.2282387061