Molecule SMILES: N=C1CC(CCO1)C#C
Rotational constants A, B, C (GHz): 3.21731, 1.14747, 0.88197
Dipole moment mu (Debye): 2.9199
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1283.3811
Zero-point vibrational energy (Hartree): 0.148363
Internal energy at 0 K (Hartree): -401.936061
Internal energy at 298.15 K (Hartree): -401.927646
Enthalpy at 298.15 K (Hartree): -401.926702
Free energy at 298.15 K (Hartree): -401.969274
Heat capacity at 298.15 K (cal/mol K): 32.007
Atomization energy at 0 K (kcal/mol): -1793.27011984
Atomization energy at 298.15 K (kcal/mol): -1803.98797356
Atomization enthalpy at 298.15 K (kcal/mol): -1814.063885573
Atomization free energy at 298.15 K (kcal/mol): -1671.234052047