Molecule SMILES: N=C1OC2(COC12)C#C
Rotational constants A, B, C (GHz): 2.92376, 1.49761, 1.15344
Dipole moment mu (Debye): 3.0603
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1035.8103
Zero-point vibrational energy (Hartree): 0.099675
Internal energy at 0 K (Hartree): -436.609968
Internal energy at 298.15 K (Hartree): -436.60243
Enthalpy at 298.15 K (Hartree): -436.601486
Free energy at 298.15 K (Hartree): -436.642099
Heat capacity at 298.15 K (cal/mol K): 28.548
Atomization energy at 0 K (kcal/mol): -1452.653214568
Atomization energy at 298.15 K (kcal/mol): -1460.3665551961
Atomization enthalpy at 298.15 K (kcal/mol): -1468.070483189
Atomization free energy at 298.15 K (kcal/mol): -1356.424081909