Molecule SMILES: CC#CCC1(CC1)O
Rotational constants A, B, C (GHz): 4.83767, 0.9861, 0.95717
Dipole moment mu (Debye): 1.6549
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1301.6428
Zero-point vibrational energy (Hartree): 0.151319
Internal energy at 0 K (Hartree): -347.767747
Internal energy at 298.15 K (Hartree): -347.758445
Enthalpy at 298.15 K (Hartree): -347.7575
Free energy at 298.15 K (Hartree): -347.802881
Heat capacity at 298.15 K (cal/mol K): 33.158
Atomization energy at 0 K (kcal/mol): -1740.103792306
Atomization energy at 298.15 K (kcal/mol): -1750.2650455431
Atomization enthalpy at 298.15 K (kcal/mol): -1760.340957556
Atomization free energy at 298.15 K (kcal/mol): -1622.0229137401