Molecule SMILES: OCC1C=C2CC3C2N13
Rotational constants A, B, C (GHz): 3.11253, 1.58006, 1.50981
Dipole moment mu (Debye): 0.7844
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): -0.0458
HOMO-LUMO gap (Hartree): 0.1665
Electronic spatial extent r2 (Bohr^2): 953.4893
Zero-point vibrational energy (Hartree): 0.147901
Internal energy at 0 K (Hartree): -401.811681
Internal energy at 298.15 K (Hartree): -401.804212
Enthalpy at 298.15 K (Hartree): -401.803268
Free energy at 298.15 K (Hartree): -401.843526
Heat capacity at 298.15 K (cal/mol K): 29.799
Atomization energy at 0 K (kcal/mol): -1715.2205504201
Atomization energy at 298.15 K (kcal/mol): -1726.532027654
Atomization enthalpy at 298.15 K (kcal/mol): -1736.607939667
Atomization free energy at 298.15 K (kcal/mol): -1592.3260503151