Molecule SMILES: C1CC1(C#CCO)O
Rotational constants A, B, C (GHz): 4.89586, 0.87699, 0.83414
Dipole moment mu (Debye): 1.2442
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1386.8453
Zero-point vibrational energy (Hartree): 0.128288
Internal energy at 0 K (Hartree): -383.682115
Internal energy at 298.15 K (Hartree): -383.673169
Enthalpy at 298.15 K (Hartree): -383.672225
Free energy at 298.15 K (Hartree): -383.716694
Heat capacity at 298.15 K (cal/mol K): 31.766
Atomization energy at 0 K (kcal/mol): -1550.0357087691
Atomization energy at 298.15 K (kcal/mol): -1558.642622213
Atomization enthalpy at 298.15 K (kcal/mol): -1567.533169725
Atomization free energy at 298.15 K (kcal/mol): -1444.721500808