Molecule SMILES: OC1C2COC12CC#C
Rotational constants A, B, C (GHz): 3.03923, 1.20513, 1.05368
Dipole moment mu (Debye): 1.6045
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1173.3152
Zero-point vibrational energy (Hartree): 0.134117
Internal energy at 0 K (Hartree): -421.739658
Internal energy at 298.15 K (Hartree): -421.731105
Enthalpy at 298.15 K (Hartree): -421.730161
Free energy at 298.15 K (Hartree): -421.773048
Heat capacity at 298.15 K (cal/mol K): 32.413
Atomization energy at 0 K (kcal/mol): -1682.2964082081
Atomization energy at 298.15 K (kcal/mol): -1692.0391129421
Atomization enthalpy at 298.15 K (kcal/mol): -1701.52202895
Atomization free energy at 298.15 K (kcal/mol): -1567.1089736411