Molecule SMILES: CC(C)(C)OCCC#C
Rotational constants A, B, C (GHz): 3.77756, 0.67391, 0.66077
Dipole moment mu (Debye): 1.2577
Isotropic polarizability alpha (Bohr^3): 88.9
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1828.4163
Zero-point vibrational energy (Hartree): 0.200845
Internal energy at 0 K (Hartree): -388.263023
Internal energy at 298.15 K (Hartree): -388.251505
Enthalpy at 298.15 K (Hartree): -388.250561
Free energy at 298.15 K (Hartree): -388.300715
Heat capacity at 298.15 K (cal/mol K): 41.78
Atomization energy at 0 K (kcal/mol): -2146.360649014
Atomization energy at 298.15 K (kcal/mol): -2159.5747335361
Atomization enthalpy at 298.15 K (kcal/mol): -2172.615625574
Atomization free energy at 298.15 K (kcal/mol): -1994.0158965211