Molecule SMILES: C1CC#CCN=COC1
Rotational constants A, B, C (GHz): 2.64157, 1.66307, 1.1333
Dipole moment mu (Debye): 2.902
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1081.614
Zero-point vibrational energy (Hartree): 0.149046
Internal energy at 0 K (Hartree): -401.908428
Internal energy at 298.15 K (Hartree): -401.900394
Enthalpy at 298.15 K (Hartree): -401.89945
Free energy at 298.15 K (Hartree): -401.940716
Heat capacity at 298.15 K (cal/mol K): 30.801
Atomization energy at 0 K (kcal/mol): -1775.930163643
Atomization energy at 298.15 K (kcal/mol): -1786.887098292
Atomization enthalpy at 298.15 K (kcal/mol): -1796.963010305
Atomization free energy at 298.15 K (kcal/mol): -1653.313650025