Molecule SMILES: O=C(C#C)C1CO1
Rotational constants A, B, C (GHz): 3.95371, 2.51593, 1.71178
Dipole moment mu (Debye): 2.5384
Isotropic polarizability alpha (Bohr^3): 53.87
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 694.4152
Zero-point vibrational energy (Hartree): 0.076125
Internal energy at 0 K (Hartree): -343.19939
Internal energy at 298.15 K (Hartree): -343.19264
Enthalpy at 298.15 K (Hartree): -343.191695
Free energy at 298.15 K (Hartree): -343.230417
Heat capacity at 298.15 K (cal/mol K): 23.321
Atomization energy at 0 K (kcal/mol): -1151.65471752
Atomization energy at 298.15 K (kcal/mol): -1157.196249499
Atomization enthalpy at 298.15 K (kcal/mol): -1163.121816986
Atomization free energy at 298.15 K (kcal/mol): -1079.98063954