Molecule SMILES: N=C1OCC2OC12C#C
Rotational constants A, B, C (GHz): 2.78589, 1.66565, 1.18654
Dipole moment mu (Debye): 3.2647
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1003.646
Zero-point vibrational energy (Hartree): 0.100234
Internal energy at 0 K (Hartree): -436.637987
Internal energy at 298.15 K (Hartree): -436.630473
Enthalpy at 298.15 K (Hartree): -436.629529
Free energy at 298.15 K (Hartree): -436.669987
Heat capacity at 298.15 K (cal/mol K): 28.522
Atomization energy at 0 K (kcal/mol): -1470.235389239
Atomization energy at 298.15 K (kcal/mol): -1477.963790083
Atomization enthalpy at 298.15 K (kcal/mol): -1485.667718076
Atomization free energy at 298.15 K (kcal/mol): -1373.924052901