Molecule SMILES: CC#CC1(CO)OC1C
Rotational constants A, B, C (GHz): 1.77719, 1.27822, 0.8212
Dipole moment mu (Debye): 2.1401
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1458.834
Zero-point vibrational energy (Hartree): 0.155584
Internal energy at 0 K (Hartree): -422.983086
Internal energy at 298.15 K (Hartree): -422.97241
Enthalpy at 298.15 K (Hartree): -422.971466
Free energy at 298.15 K (Hartree): -423.020108
Heat capacity at 298.15 K (cal/mol K): 37.008
Atomization energy at 0 K (kcal/mol): -1834.7070491461
Atomization energy at 298.15 K (kcal/mol): -1844.8946577611
Atomization enthalpy at 298.15 K (kcal/mol): -1855.5635657791
Atomization free energy at 298.15 K (kcal/mol): -1708.4277654951