Molecule SMILES: OCC12NC1CCC=C2
Rotational constants A, B, C (GHz): 3.13445, 1.27227, 1.07911
Dipole moment mu (Debye): 1.2759
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1183.6237
Zero-point vibrational energy (Hartree): 0.172639
Internal energy at 0 K (Hartree): -403.13051
Internal energy at 298.15 K (Hartree): -403.121941
Enthalpy at 298.15 K (Hartree): -403.120996
Free energy at 298.15 K (Hartree): -403.163723
Heat capacity at 298.15 K (cal/mol K): 32.869
Atomization energy at 0 K (kcal/mol): -1914.945997467
Atomization energy at 298.15 K (kcal/mol): -1927.344320289
Atomization enthalpy at 298.15 K (kcal/mol): -1938.605596803
Atomization free energy at 298.15 K (kcal/mol): -1779.538967902