Molecule SMILES: O=CC(C#C)C1COC1
Rotational constants A, B, C (GHz): 2.07085, 1.3965, 0.8874
Dipole moment mu (Debye): 2.8169
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1267.508
Zero-point vibrational energy (Hartree): 0.133238
Internal energy at 0 K (Hartree): -421.768893
Internal energy at 298.15 K (Hartree): -421.759585
Enthalpy at 298.15 K (Hartree): -421.758641
Free energy at 298.15 K (Hartree): -421.804425
Heat capacity at 298.15 K (cal/mol K): 32.311
Atomization energy at 0 K (kcal/mol): -1700.6416338231
Atomization energy at 298.15 K (kcal/mol): -1709.9105692621
Atomization enthalpy at 298.15 K (kcal/mol): -1719.39348527
Atomization free energy at 298.15 K (kcal/mol): -1586.798323534