Molecule SMILES: CC1C2OC2C1(O)C#C
Rotational constants A, B, C (GHz): 2.56379, 1.44335, 1.3037
Dipole moment mu (Debye): 2.765
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1058.0291
Zero-point vibrational energy (Hartree): 0.132517
Internal energy at 0 K (Hartree): -421.745097
Internal energy at 298.15 K (Hartree): -421.736112
Enthalpy at 298.15 K (Hartree): -421.735167
Free energy at 298.15 K (Hartree): -421.77833
Heat capacity at 298.15 K (cal/mol K): 33.924
Atomization energy at 0 K (kcal/mol): -1685.7094296591
Atomization energy at 298.15 K (kcal/mol): -1695.181050505
Atomization enthalpy at 298.15 K (kcal/mol): -1704.663339004
Atomization free energy at 298.15 K (kcal/mol): -1570.423476179