Molecule SMILES: O=CC1COC(O1)C#C
Rotational constants A, B, C (GHz): 4.19156, 1.09048, 1.02138
Dipole moment mu (Debye): 3.2481
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1160.1804
Zero-point vibrational energy (Hartree): 0.110281
Internal energy at 0 K (Hartree): -457.719178
Internal energy at 298.15 K (Hartree): -457.710762
Enthalpy at 298.15 K (Hartree): -457.709817
Free energy at 298.15 K (Hartree): -457.753432
Heat capacity at 298.15 K (cal/mol K): 29.763
Atomization energy at 0 K (kcal/mol): -1533.1117910391
Atomization energy at 298.15 K (kcal/mol): -1541.162731509
Atomization enthalpy at 298.15 K (kcal/mol): -1549.4590279981
Atomization free energy at 298.15 K (kcal/mol): -1431.581462348