Molecule SMILES: N#CCC12COC1CO2
Rotational constants A, B, C (GHz): 3.51111, 1.19862, 1.05822
Dipole moment mu (Debye): 4.1799
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1130.1982
Zero-point vibrational energy (Hartree): 0.124063
Internal energy at 0 K (Hartree): -437.849615
Internal energy at 298.15 K (Hartree): -437.841713
Enthalpy at 298.15 K (Hartree): -437.840769
Free energy at 298.15 K (Hartree): -437.882828
Heat capacity at 298.15 K (cal/mol K): 28.809
Atomization energy at 0 K (kcal/mol): -1602.691243977
Atomization energy at 298.15 K (kcal/mol): -1611.9532768171
Atomization enthalpy at 298.15 K (kcal/mol): -1620.84319682
Atomization free energy at 298.15 K (kcal/mol): -1493.770114284