Molecule SMILES: CCC1C2C3OC2C13C
Rotational constants A, B, C (GHz): 3.05258, 1.26151, 1.04073
Dipole moment mu (Debye): 2.0101
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1240.0614
Zero-point vibrational energy (Hartree): 0.181165
Internal energy at 0 K (Hartree): -387.00661
Internal energy at 298.15 K (Hartree): -386.997931
Enthalpy at 298.15 K (Hartree): -386.996987
Free energy at 298.15 K (Hartree): -387.039842
Heat capacity at 298.15 K (cal/mol K): 33.599
Atomization energy at 0 K (kcal/mol): -1985.8018037111
Atomization energy at 298.15 K (kcal/mol): -1999.0202807961
Atomization enthalpy at 298.15 K (kcal/mol): -2010.875180824
Atomization free energy at 298.15 K (kcal/mol): -1844.0293228501