Molecule SMILES: CCC1(C)OCCC=C1
Rotational constants A, B, C (GHz): 2.77401, 1.22062, 1.13989
Dipole moment mu (Debye): 1.0288
Isotropic polarizability alpha (Bohr^3): 87.92
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1254.5126
Zero-point vibrational energy (Hartree): 0.205671
Internal energy at 0 K (Hartree): -388.308962
Internal energy at 298.15 K (Hartree): -388.29953
Enthalpy at 298.15 K (Hartree): -388.298586
Free energy at 298.15 K (Hartree): -388.342695
Heat capacity at 298.15 K (cal/mol K): 36.704
Atomization energy at 0 K (kcal/mol): -2175.1877849651
Atomization energy at 298.15 K (kcal/mol): -2189.7108532611
Atomization enthalpy at 298.15 K (kcal/mol): -2202.751745299
Atomization free energy at 298.15 K (kcal/mol): -2020.358724341