Molecule SMILES: CC(C)C1C2OC1C2C
Rotational constants A, B, C (GHz): 2.80435, 1.05306, 1.02417
Dipole moment mu (Debye): 1.8125
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1371.5381
Zero-point vibrational energy (Hartree): 0.204084
Internal energy at 0 K (Hartree): -388.229514
Internal energy at 298.15 K (Hartree): -388.219883
Enthalpy at 298.15 K (Hartree): -388.218939
Free energy at 298.15 K (Hartree): -388.263816
Heat capacity at 298.15 K (cal/mol K): 36.79
Atomization energy at 0 K (kcal/mol): -2125.333449933
Atomization energy at 298.15 K (kcal/mol): -2139.7316439381
Atomization enthalpy at 298.15 K (kcal/mol): -2152.772535976
Atomization free energy at 298.15 K (kcal/mol): -1970.8614419301