Molecule SMILES: CC1OC(C)C1C#C
Rotational constants A, B, C (GHz): 2.40262, 2.17235, 1.38075
Dipole moment mu (Debye): 1.1937
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 957.9388
Zero-point vibrational energy (Hartree): 0.151538
Internal energy at 0 K (Hartree): -347.763598
Internal energy at 298.15 K (Hartree): -347.754903
Enthalpy at 298.15 K (Hartree): -347.753959
Free energy at 298.15 K (Hartree): -347.796892
Heat capacity at 298.15 K (cal/mol K): 32.105
Atomization energy at 0 K (kcal/mol): -1737.500257465
Atomization energy at 298.15 K (kcal/mol): -1748.042408665
Atomization enthalpy at 298.15 K (kcal/mol): -1758.118948187
Atomization free energy at 298.15 K (kcal/mol): -1618.264762339