Molecule SMILES: OCC(=O)C1(CO1)C#C
Rotational constants A, B, C (GHz): 2.84833, 1.20726, 0.93294
Dipole moment mu (Debye): 2.6458
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1218.8247
Zero-point vibrational energy (Hartree): 0.108566
Internal energy at 0 K (Hartree): -457.706613
Internal energy at 298.15 K (Hartree): -457.697519
Enthalpy at 298.15 K (Hartree): -457.696575
Free energy at 298.15 K (Hartree): -457.740831
Heat capacity at 298.15 K (cal/mol K): 32.764
Atomization energy at 0 K (kcal/mol): -1525.2271404541
Atomization energy at 298.15 K (kcal/mol): -1532.852629822
Atomization enthalpy at 298.15 K (kcal/mol): -1541.14955382
Atomization free energy at 298.15 K (kcal/mol): -1423.674221439