Molecule SMILES: OC1C(COC1=N)C#C
Rotational constants A, B, C (GHz): 3.12274, 1.28161, 0.94894
Dipole moment mu (Debye): 2.3261
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1180.7478
Zero-point vibrational energy (Hartree): 0.123922
Internal energy at 0 K (Hartree): -437.865626
Internal energy at 298.15 K (Hartree): -437.857226
Enthalpy at 298.15 K (Hartree): -437.856282
Free energy at 298.15 K (Hartree): -437.898732
Heat capacity at 298.15 K (cal/mol K): 31.561
Atomization energy at 0 K (kcal/mol): -1612.7382905761
Atomization energy at 298.15 K (kcal/mol): -1621.6878239341
Atomization enthalpy at 298.15 K (kcal/mol): -1630.5777439371
Atomization free energy at 298.15 K (kcal/mol): -1503.75001742