Molecule SMILES: CCC1C2OC1C2(C)C
Rotational constants A, B, C (GHz): 3.36609, 1.07728, 0.95143
Dipole moment mu (Debye): 1.7527
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3245
Electronic spatial extent r2 (Bohr^2): 1379.0607
Zero-point vibrational energy (Hartree): 0.20382
Internal energy at 0 K (Hartree): -388.229624
Internal energy at 298.15 K (Hartree): -388.219966
Enthalpy at 298.15 K (Hartree): -388.219021
Free energy at 298.15 K (Hartree): -388.263699
Heat capacity at 298.15 K (cal/mol K): 37.23
Atomization energy at 0 K (kcal/mol): -2125.4024759231
Atomization energy at 298.15 K (kcal/mol): -2139.7837271851
Atomization enthalpy at 298.15 K (kcal/mol): -2152.823991714
Atomization free energy at 298.15 K (kcal/mol): -1970.788023377