Molecule SMILES: CC1(C#C)C2CCC12O
Rotational constants A, B, C (GHz): 2.6211, 1.5046, 1.20614
Dipole moment mu (Debye): 0.9769
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1100.6393
Zero-point vibrational energy (Hartree): 0.157084
Internal energy at 0 K (Hartree): -385.82794
Internal energy at 298.15 K (Hartree): -385.818929
Enthalpy at 298.15 K (Hartree): -385.817984
Free energy at 298.15 K (Hartree): -385.860825
Heat capacity at 298.15 K (cal/mol K): 35.398
Atomization energy at 0 K (kcal/mol): -1874.0273905951
Atomization energy at 298.15 K (kcal/mol): -1885.2604292041
Atomization enthalpy at 298.15 K (kcal/mol): -1895.928709713
Atomization free energy at 298.15 K (kcal/mol): -1745.4081258831