Molecule SMILES: O=C1COC(CN1)C#C
Rotational constants A, B, C (GHz): 4.81224, 1.0218, 0.86902
Dipole moment mu (Debye): 3.4495
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1262.5343
Zero-point vibrational energy (Hartree): 0.124468
Internal energy at 0 K (Hartree): -437.877403
Internal energy at 298.15 K (Hartree): -437.86915
Enthalpy at 298.15 K (Hartree): -437.868206
Free energy at 298.15 K (Hartree): -437.910439
Heat capacity at 298.15 K (cal/mol K): 30.799
Atomization energy at 0 K (kcal/mol): -1620.1284640691
Atomization energy at 298.15 K (kcal/mol): -1629.17024125
Atomization enthalpy at 298.15 K (kcal/mol): -1638.060161253
Atomization free energy at 298.15 K (kcal/mol): -1511.096265283