Molecule SMILES: O=C1CCOC(C1)C#C
Rotational constants A, B, C (GHz): 2.27241, 1.53568, 1.2224
Dipole moment mu (Debye): 1.5937
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1075.4912
Zero-point vibrational energy (Hartree): 0.135541
Internal energy at 0 K (Hartree): -421.812549
Internal energy at 298.15 K (Hartree): -421.804319
Enthalpy at 298.15 K (Hartree): -421.803375
Free energy at 298.15 K (Hartree): -421.845584
Heat capacity at 298.15 K (cal/mol K): 31.223
Atomization energy at 0 K (kcal/mol): -1728.036166727
Atomization energy at 298.15 K (kcal/mol): -1737.9815568681
Atomization enthalpy at 298.15 K (kcal/mol): -1747.464472876
Atomization free energy at 298.15 K (kcal/mol): -1612.625966465