Molecule SMILES: OCC1C2C=CCCN12
Rotational constants A, B, C (GHz): 2.92066, 1.22885, 1.11759
Dipole moment mu (Debye): 2.0402
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1184.5086
Zero-point vibrational energy (Hartree): 0.17263
Internal energy at 0 K (Hartree): -403.116963
Internal energy at 298.15 K (Hartree): -403.108588
Enthalpy at 298.15 K (Hartree): -403.107644
Free energy at 298.15 K (Hartree): -403.150193
Heat capacity at 298.15 K (cal/mol K): 32.262
Atomization energy at 0 K (kcal/mol): -1906.4451330441
Atomization energy at 298.15 K (kcal/mol): -1918.9651926121
Atomization enthalpy at 298.15 K (kcal/mol): -1930.227096635
Atomization free energy at 298.15 K (kcal/mol): -1771.048771132