Molecule SMILES: N#CCC1C2OC1C=C2
Rotational constants A, B, C (GHz): 4.34894, 1.06923, 1.00967
Dipole moment mu (Debye): 3.8684
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1173.041
Zero-point vibrational energy (Hartree): 0.125154
Internal energy at 0 K (Hartree): -400.710156
Internal energy at 298.15 K (Hartree): -400.702886
Enthalpy at 298.15 K (Hartree): -400.701942
Free energy at 298.15 K (Hartree): -400.742392
Heat capacity at 298.15 K (cal/mol K): 28.055
Atomization energy at 0 K (kcal/mol): -1651.855319109
Atomization energy at 298.15 K (kcal/mol): -1661.514565146
Atomization enthalpy at 298.15 K (kcal/mol): -1670.404485149
Atomization free energy at 298.15 K (kcal/mol): -1542.577136795