Molecule SMILES: COCCC1COC=N1
Rotational constants A, B, C (GHz): 5.37156, 0.67683, 0.63182
Dipole moment mu (Debye): 0.9146
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1772.4495
Zero-point vibrational energy (Hartree): 0.171108
Internal energy at 0 K (Hartree): -440.286543
Internal energy at 298.15 K (Hartree): -440.277112
Enthalpy at 298.15 K (Hartree): -440.276168
Free energy at 298.15 K (Hartree): -440.322355
Heat capacity at 298.15 K (cal/mol K): 32.674
Atomization energy at 0 K (kcal/mol): -1876.1822565011
Atomization energy at 298.15 K (kcal/mol): -1888.0390390561
Atomization enthalpy at 298.15 K (kcal/mol): -1899.300943079
Atomization free energy at 298.15 K (kcal/mol): -1742.1500991551