Molecule SMILES: OCC1(CC1C=O)C#C
Rotational constants A, B, C (GHz): 2.44218, 1.0927, 0.90399
Dipole moment mu (Debye): 2.4765
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1313.2959
Zero-point vibrational energy (Hartree): 0.132804
Internal energy at 0 K (Hartree): -421.780605
Internal energy at 298.15 K (Hartree): -421.771068
Enthalpy at 298.15 K (Hartree): -421.770123
Free energy at 298.15 K (Hartree): -421.815269
Heat capacity at 298.15 K (cal/mol K): 34.565
Atomization energy at 0 K (kcal/mol): -1707.9910192311
Atomization energy at 298.15 K (kcal/mol): -1717.116255109
Atomization enthalpy at 298.15 K (kcal/mol): -1726.598543608
Atomization free energy at 298.15 K (kcal/mol): -1593.60303113