Molecule SMILES: OCC#CC(=O)C1CO1
Rotational constants A, B, C (GHz): 2.5775, 0.93342, 0.72202
Dipole moment mu (Debye): 1.6821
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1506.3524
Zero-point vibrational energy (Hartree): 0.109831
Internal energy at 0 K (Hartree): -457.707557
Internal energy at 298.15 K (Hartree): -457.698115
Enthalpy at 298.15 K (Hartree): -457.697171
Free energy at 298.15 K (Hartree): -457.74377
Heat capacity at 298.15 K (cal/mol K): 31.757
Atomization energy at 0 K (kcal/mol): -1525.8195089501
Atomization energy at 298.15 K (kcal/mol): -1533.226625186
Atomization enthalpy at 298.15 K (kcal/mol): -1541.523549184
Atomization free energy at 298.15 K (kcal/mol): -1425.51847039