Molecule SMILES: CC#CC(O)C1CO1
Rotational constants A, B, C (GHz): 4.69349, 1.04065, 0.94029
Dipole moment mu (Debye): 1.5828
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1259.7308
Zero-point vibrational energy (Hartree): 0.128217
Internal energy at 0 K (Hartree): -383.68502
Internal energy at 298.15 K (Hartree): -383.67605
Enthalpy at 298.15 K (Hartree): -383.675106
Free energy at 298.15 K (Hartree): -383.720941
Heat capacity at 298.15 K (cal/mol K): 30.722
Atomization energy at 0 K (kcal/mol): -1551.8586224141
Atomization energy at 298.15 K (kcal/mol): -1560.450475642
Atomization enthalpy at 298.15 K (kcal/mol): -1569.3410231541
Atomization free energy at 298.15 K (kcal/mol): -1447.386531531