Molecule SMILES: OC(C#C)C1(CC1)C=O
Rotational constants A, B, C (GHz): 1.98433, 1.60843, 1.12214
Dipole moment mu (Debye): 2.1548
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 1130.6416
Zero-point vibrational energy (Hartree): 0.132571
Internal energy at 0 K (Hartree): -421.781724
Internal energy at 298.15 K (Hartree): -421.772256
Enthalpy at 298.15 K (Hartree): -421.771312
Free energy at 298.15 K (Hartree): -421.816088
Heat capacity at 298.15 K (cal/mol K): 34.613
Atomization energy at 0 K (kcal/mol): -1708.6932018021
Atomization energy at 298.15 K (kcal/mol): -1717.8617358011
Atomization enthalpy at 298.15 K (kcal/mol): -1727.344651809
Atomization free energy at 298.15 K (kcal/mol): -1594.116961001