Molecule SMILES: CC1(C#C)C2CCC1O2
Rotational constants A, B, C (GHz): 3.07907, 1.50067, 1.27912
Dipole moment mu (Debye): 1.9415
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1051.5415
Zero-point vibrational energy (Hartree): 0.159023
Internal energy at 0 K (Hartree): -385.835866
Internal energy at 298.15 K (Hartree): -385.827748
Enthalpy at 298.15 K (Hartree): -385.826804
Free energy at 298.15 K (Hartree): -385.867967
Heat capacity at 298.15 K (cal/mol K): 32.596
Atomization energy at 0 K (kcal/mol): -1879.0010269291
Atomization energy at 298.15 K (kcal/mol): -1890.7944310751
Atomization enthalpy at 298.15 K (kcal/mol): -1901.463339093
Atomization free energy at 298.15 K (kcal/mol): -1749.8897951611