Molecule SMILES: CC1(OCOC1=N)C#C
Rotational constants A, B, C (GHz): 2.12778, 1.64814, 1.45848
Dipole moment mu (Debye): 1.6061
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2677
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1008.1386
Zero-point vibrational energy (Hartree): 0.122843
Internal energy at 0 K (Hartree): -437.861873
Internal energy at 298.15 K (Hartree): -437.85331
Enthalpy at 298.15 K (Hartree): -437.852366
Free energy at 298.15 K (Hartree): -437.894914
Heat capacity at 298.15 K (cal/mol K): 31.836
Atomization energy at 0 K (kcal/mol): -1610.3832492991
Atomization energy at 298.15 K (kcal/mol): -1619.2304986901
Atomization enthalpy at 298.15 K (kcal/mol): -1628.1204186931
Atomization free energy at 298.15 K (kcal/mol): -1501.354188058