Molecule SMILES: CCC1C2OC1(C)C2C
Rotational constants A, B, C (GHz): 2.33147, 1.24251, 1.06192
Dipole moment mu (Debye): 1.8234
Isotropic polarizability alpha (Bohr^3): 86.57
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1323.231
Zero-point vibrational energy (Hartree): 0.203684
Internal energy at 0 K (Hartree): -388.240221
Internal energy at 298.15 K (Hartree): -388.230329
Enthalpy at 298.15 K (Hartree): -388.229385
Free energy at 298.15 K (Hartree): -388.274647
Heat capacity at 298.15 K (cal/mol K): 37.505
Atomization energy at 0 K (kcal/mol): -2132.0521887961
Atomization energy at 298.15 K (kcal/mol): -2146.286602952
Atomization enthalpy at 298.15 K (kcal/mol): -2159.32749499
Atomization free energy at 298.15 K (kcal/mol): -1977.6579919091