Molecule SMILES: C1CC1(C#CCCO)O
Rotational constants A, B, C (GHz): 4.65489, 0.55575, 0.54054
Dipole moment mu (Debye): 2.5024
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 2062.9842
Zero-point vibrational energy (Hartree): 0.156629
Internal energy at 0 K (Hartree): -422.973602
Internal energy at 298.15 K (Hartree): -422.963257
Enthalpy at 298.15 K (Hartree): -422.962313
Free energy at 298.15 K (Hartree): -423.010549
Heat capacity at 298.15 K (cal/mol K): 36.733
Atomization energy at 0 K (kcal/mol): -1828.7557537901
Atomization energy at 298.15 K (kcal/mol): -1839.151067884
Atomization enthalpy at 298.15 K (kcal/mol): -1849.819975902
Atomization free energy at 298.15 K (kcal/mol): -1702.4294069641