Molecule SMILES: N=C1OCC(CO1)C#C
Rotational constants A, B, C (GHz): 4.91601, 1.02631, 0.87857
Dipole moment mu (Debye): 4.2728
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1258.3197
Zero-point vibrational energy (Hartree): 0.124507
Internal energy at 0 K (Hartree): -437.860475
Internal energy at 298.15 K (Hartree): -437.852252
Enthalpy at 298.15 K (Hartree): -437.851308
Free energy at 298.15 K (Hartree): -437.893755
Heat capacity at 298.15 K (cal/mol K): 30.358
Atomization energy at 0 K (kcal/mol): -1609.5059917171
Atomization energy at 298.15 K (kcal/mol): -1618.5665941681
Atomization enthalpy at 298.15 K (kcal/mol): -1627.456514171
Atomization free energy at 298.15 K (kcal/mol): -1500.626905127