Molecule SMILES: CC1OC1(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.21334, 1.46763, 1.0849
Dipole moment mu (Debye): 2.7623
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1163.8455
Zero-point vibrational energy (Hartree): 0.132413
Internal energy at 0 K (Hartree): -421.746246
Internal energy at 298.15 K (Hartree): -421.737118
Enthalpy at 298.15 K (Hartree): -421.736174
Free energy at 298.15 K (Hartree): -421.780231
Heat capacity at 298.15 K (cal/mol K): 33.448
Atomization energy at 0 K (kcal/mol): -1686.4304375001
Atomization energy at 298.15 K (kcal/mol): -1695.812324559
Atomization enthalpy at 298.15 K (kcal/mol): -1705.295240567
Atomization free energy at 298.15 K (kcal/mol): -1571.616370788