Molecule SMILES: C#CC1CC2OC2C=C1
Rotational constants A, B, C (GHz): 3.91496, 1.16308, 0.97855
Dipole moment mu (Debye): 1.7918
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1188.4269
Zero-point vibrational energy (Hartree): 0.136138
Internal energy at 0 K (Hartree): -384.642086
Internal energy at 298.15 K (Hartree): -384.6343
Enthalpy at 298.15 K (Hartree): -384.633355
Free energy at 298.15 K (Hartree): -384.674492
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -1757.7449528231
Atomization energy at 298.15 K (kcal/mol): -1767.9695844691
Atomization enthalpy at 298.15 K (kcal/mol): -1777.451872968
Atomization free energy at 298.15 K (kcal/mol): -1642.196073072