Molecule SMILES: CC1OC(C)C1(C)C#C
Rotational constants A, B, C (GHz): 1.87069, 1.5346, 1.15614
Dipole moment mu (Debye): 1.1031
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1216.5006
Zero-point vibrational energy (Hartree): 0.179237
Internal energy at 0 K (Hartree): -387.053236
Internal energy at 298.15 K (Hartree): -387.04307
Enthalpy at 298.15 K (Hartree): -387.042125
Free energy at 298.15 K (Hartree): -387.087726
Heat capacity at 298.15 K (cal/mol K): 38.256
Atomization energy at 0 K (kcal/mol): -2015.0600383451
Atomization energy at 298.15 K (kcal/mol): -2027.345409547
Atomization enthalpy at 298.15 K (kcal/mol): -2039.199682066
Atomization free energy at 298.15 K (kcal/mol): -1874.076963806