Molecule SMILES: COCCCC1CN1C
Rotational constants A, B, C (GHz): 4.52146, 0.56194, 0.53085
Dipole moment mu (Debye): 2.1203
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 2159.8775
Zero-point vibrational energy (Hartree): 0.215437
Internal energy at 0 K (Hartree): -405.504386
Internal energy at 298.15 K (Hartree): -405.493454
Enthalpy at 298.15 K (Hartree): -405.492509
Free energy at 298.15 K (Hartree): -405.541554
Heat capacity at 298.15 K (cal/mol K): 38.657
Atomization energy at 0 K (kcal/mol): -2148.8713125231
Atomization energy at 298.15 K (kcal/mol): -2163.341042554
Atomization enthalpy at 298.15 K (kcal/mol): -2176.974303088
Atomization free energy at 298.15 K (kcal/mol): -1989.2041575091